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DFG Research Unit FOR 1346


Dynamical Mean-Field Approach with Predictive Power for Strongly Correlated Materials

Second Funding Period (2013-2016)

Summary


During the last few years conventional band-structure calculations in the local density approximation (LDA) have been merged with a modern many-body approach, the dynamical mean-field theory (DMFT), into a novel computational method referred to as LDA+DMFT. While this framework has proved to be a breakthrough for the realistic modeling of the electronic, magnetic, and structural properties of materials such as transition metals and their oxides, it still needs to be considerably advanced to be able to treat increasingly complex systems. This requires, for example, an improvement of the interface between the band structure and many-body constituents of the approach, the refinement and integration of efficient quantum impurity solvers, the realistic computation of free energies and forces, and the development of schemes to treat non-local correlations.
The goal of the Research Unit FOR 1346 is to develop the dynamical mean-field approach into a comprehensive computational scheme for the investigation of materials with strong electronic correlations. To this end it brings together experts in electronic band structure theory, materials science, many-body approaches, quantum impurity solvers, and numerical optimization techniques. The Research Unit FOR 1346 coordinates the development of electronic structure calculations on the basis of dynamical mean-field approaches within the German speaking part of Europe and is the first concerted research activity in this field worldwide. The ultimate goal of the Research Unit is to create a new standard of computational electronic structure scheme which is suitable to compute, and even predict, the properties of complex, correlated materials.
The Research Unit FOR 1346 is funded by the Deutsche For­schungs­ge­mein­schaft (DFG) since 2010. During its first funding period (August 2010 - July 2013) the Research Unit FOR 1346 made great progress in the combination of the main density-functional codes with the state-of-the-art DMFT solvers. The aim of the second funding period (August 2013 - July 2016) is to bring the dynamical mean-field approach to the full first-principles level, which is free from adjustable parameters.


Events


  • FOR 1346: Autumn School 2014
    DMFT at 25: Infinite Dimensions
    15-19.09.2014, Forschungszentrum Jülich
    Organizers: E. Pavarini, E. Koch, D. Vollhardt, A. Lichtenstein
    2014lecturenotes
     
    Lecture Notes:
    DMFT at 25: Infinite Dimensions
    E. Pavarini, E. Koch, D. Vollhardt, A. Lichtenstein (Eds.), Forschungszentrum Jülich (2014).
    [Download PDF]

    1. Dieter Vollhardt
      From Gutzwiller Wave Functions to Dynamical Mean-Field Theory
    2. Gabriel Kotliar
      Electronic Structure of Correlated Materials: Slave-Boson Methods and Dynamical Mean-Field Theory
    3. Antoine Georges
      Dynamical Mean-Field Theory: Materials from an Atomic Viewpoint beyond the Landau Paradigm
    4. Alexander Lichtenstein
      Development of the LDA+DMFT Approach
    5. Tim Wehling
      Projectors, Hubbard U, Charge Self-Consistency, and Double Counting
    6. Eva Pavarini
      Linear Response Functions
    7. Fakher Assaad
      Continuous-Time QMC Solvers for Electronic Systems in Fermionic and Bosonic Baths
    8. Erik Koch
      Quantum Cluster Methods
    9. Michael Potthoff
      Making Use of Self-Energy Functionals: The Variational Cluster Approximation
    10. Karsten Held
      Dynamical Vertex Approximation
    11. Walter Metzner
      Functional Renormalization Group Approach to Interacting Fermi Systems: DMFT as a Booster Rocket
    12. Marcus Kollar
      Correlated Electron Dynamics and Nonequilibrium Dynamical Mean-Field Theory
    13. Ján Minár
      Theoretical Description of ARPES: The One-Step Model
    14. Michael Sing
      Introduction to Photoemission Spectroscopy
    15. Hao Tjeng
      Challenges from Experiment: Correlation Effects and Electronic Dimer Formation in Ti2O3
 
 
  • Jülich Autumn School on Correlated Electrons 2013, supported by FOR 1346
    Emergent Phenomena in Correlated Matter
    23.-27.09.2013, Forschungszentrum Jülich
    Organizers: E. Pavarini, E. Koch, U. Schollwöck
 
 
 
 
 
 
  • Jülich Autumn School on Correlated Electrons 2012, supported by FOR 1346
    From Models to Materials
    03.-07.09.2012, Forschungszentrum Jülich
    Organizers: E. Pavarini, E. Koch, F. Anders, M. Jarrell
 
 
  • FOR 1346: Autumn School 2011
    Hands-On Course on LDA+DMFT
    04.-07.10.2011, Forschungszentrum Jülich
    Organizers: E. Pavarini, E. Koch, D. Vollhardt, A. Lichtenstein
    2011lecturenotes
     
    Lecture Notes:
    The LDA+DMFT approach to strongly correlated materials
    E. Pavarini, E. Koch, D. Vollhardt, A. Lichtenstein (Eds.), Forschungszentrum Jülich (2011).
    [Download PDF]

    1. D. Vollhardt
      Dynamical Mean-Field Approach for Strongly Correlated Materials
    2. P. Blöchl
      Theory and Practice of Density-Functional Theory
    3. F. Lechermann
      Model Hamiltonians and Basic Techniques
    4. J. Kuneš
      Wannier Functions and Construction of Model Hamiltonians
    5. M. Kollar
      Introduction to Dynamical Mean-Field Theory
    6. E. Pavarini
      The LDA+DMFT Approach
    7. F. Aryasetiawan, T. Miyake, R. Sakuma
      The Constrained RPA Method for Calculating the Hubbard U from First-Principles
    8. E. Koch
      The Lanczos Method
    9. N. Blümer
      Hirsch-Fye Quantum Monte Carlo Method for Dynamical Mean-Field Theory
    10. P. Werner
      Continuous-Time Impurity Solvers
    11. A. I. Lichtenstein, H. Hafermann
      Non-Local Correlation Effects in Solids: Beyond DMFT
    12. H. Ebert, J. Minàr, D. Ködderitzsch
      Multiple-Scattering Formalism for Correlated Systems: a KKR-DMFT Approach
    13. K. Held, C. Taranto, G. Rohringer, A. Toschi
      Hedin Equations, GW, GW+DMFT, and All That
    14. L. H. Tjeng
      Challenges from Experiment
 

Spokesperson


Research Projects


  1. Realistic many-body approach to materials with strong nonlocal correlations (Lichtenstein, Lechermann, Potthoff)
  2. LDA+DMFT approach to multi-band correlation phenomena (Kollar, Kuneš, Vollhardt)
  3. A self-consistent, relativistic implementation of the LSDA+DMFT method (Minár, Ebert, Chioncel)
  4. Massively parallel simulations of strong electronic correlations: Realistic Coulomb vertex and multiplet effects (Pavarini, Koch, Blügel)
  5. Doping of correlated oxides: Electronic structure and electron-lattice effects (Claessen, Sing, Valentí, Jeschke)
  6. Electronic structure of exemplary correlated materials (Haverkort, Khomskii, Tjeng)
  7. Merging GW and dynamical mean-field theory (Held, Toschi, Kresse)
  8. Quantum Monte Carlo impurity solvers for multi-orbital problems and frequency-dependent interactions (Assaad, Blümer, Werner)
  9. Energies and forces for materials with strong correlations
    (Blöchl, Pruschke)
  10. Realistic theory of electronic correlations in nanoscopic systems
    (Wehling, Sangiovanni)

Principal Investigators



Preprints and Publications


Preprints

  1. F. Lechermann and M. Obermeyer
    Towards Mott design by δ-doping of strongly correlated titanates
    Preprint arXiv:1411.1637
    (Project P1)
  2. I. Leonov, S. L. Skornyakov, V. I. Anisimov, and D. Vollhardt
    Correlation-driven topological Fermi surface transition in FeSe
    Preprint arXiv:1411.0604
    (Project P2)
  3. J. Kuneš
    Phase diagram of exciton condensate in doped two-band Hubbard model
    Preprint arXiv:1410.5198
    (Project P2)
  4. I. Leonov, V. I. Anisimov, and D. Vollhardt
    Metal-Insulator Transition and Lattice Instability of Paramagnetic V2O3
    Preprint arXiv:1410.5399
    (Project P2)
  5. A. Wilhelm, F. Lechermann, H. Hafermann, M. I. Katsnelson, and A. I. Lichtenstein
    From Hubbard bands to spin-polaron excitations in the doped Mott material NaxCoO2
    Preprint arXiv:1408.2152
    (Project P1)
  6. L. Boehnke, A. I. Lichtenstein, M. I. Katsnelson, and F. Lechermann
    Hidden spin-orbital hexagonal ordering induced by strong correlations in LiVS2
    Preprint arXiv:1407.4795
    (Project P1)
  7. Z. Zhong, M. Wallerberger, J. M. Tomczak, C. Taranto, N. Parragh, A. Toschi, G. Sangiovanni, and K. Held
    Electronics with correlated oxides: SrVO3/SrTiO3 as a Mott transistor
    Preprint arXiv:1312.5989
    (Project P10)
  8. T. Haupricht, J. Weinen, A. Tanaka, R. Gierth, S. G. Altendorf, Y.-Y. Chin, T. Willers, J. Gegner, H. Fujiwara, F. Strigari, A. Hendricks, D. Regesch, Z. Hu, Hua Wu, K.-D. Tsuei, Y. F. Liao, H. H. Hsieh, H.-J. Lin, C. T. Chen, and L. H. Tjeng
    Local correlations, non-local screening, multiplets, and band formation in NiO
    Preprint arXiv:1210.6675
    (Project P6)
  9. P. E. Blöchl and C. Först
    Node-less atomic wave functions, Pauli repulsion and systematic projector augmentation
    Preprint arXiv:1210.5937
    (Project P9)
  10. J. Ferber, K. Foyevtsova, H. O. Jeschke, and R. Valentí
    LDA+DMFT for organic molecular crystals: spectral and optical properties of κ-(BEDT-TTF)2Cu[N(CN)2]Cl
    Preprint arXiv:1209.4466
    (Project P5)

Publications

  1. Jan Kuneš and Pavel Augustinský
    Excitonic condensation of strongly correlated electrons: The case of Pr0.5Ca0.5CoO3
    Phys. Rev. B 90, 235112 (2014)
    [Preprint arXiv:1405.1191]
    (Project P2)
  2. J. E. Kleibeuker, Z. Zhong, H. Nishikawa, J. Gabel, A. Müller, F. Pfaff, M. Sing, K. Held, R. Claessen, G. Koster, and G. Rijnders
    Electronic Reconstruction at the Isopolar LaTiO3/LaFeO3 Interface: An X-Ray Photoemission and Density-Functional Theory Study
    Phys. Rev. Lett. 113, 237402 (2014)
    [Preprint arXiv:1411.1218]
    (Projects P5, P7)
  3. D. Grieger and F. Lechermann
    Effect of chromium doping on the correlated electronic structure of V2O3
    Phys. Rev. B 90, 115115 (2014)
    [Preprint arXiv:1404.1862]
    (Project P1)
  4. F. Lechermann, L. Boehnke, D. Grieger, and C. Piefke
    Electron correlation and magnetism at the LaAlO3/SrTiO3 interface: A DFT+DMFT investigation
    Phys. Rev. B 90, 085125 (2014)
    [Preprint arXiv:1401.6105]
    (Project P1)
  5. Y. Lu, M. Höppner, O. Gunnarsson, and M. W. Haverkort
    Efficient real frequency solver for dynamical mean field theory
    Phys. Rev. B 90, 085102 (2014)
    [Preprint arXiv:1402.0807]
    (Project P6)
  6. I. Leonov, A. I. Poteryaev, Yu. N. Gornostyrev, A. I. Lichtenstein, M. I. Katsnelson, V. I. Anisimov, and D. Vollhardt
    Electronic correlations determine the phase stability of iron up to the melting temperature
    Scientific Reports 4, 5585 (2014)
    [Preprint arXiv:1403.6497]
    (Project P2)
  7. I. I. Mazin, H. O. Jeschke, F. Lechermann, H. Lee, M. Fink, R. Thomale, and R. Valentí
    Theoretical prediction of a strongly correlated Dirac metal
    Nature Comm. 5, 4261 (2014)
    [Preprint arXiv:1403.0616]
    (Projects P1, P5)
  8. H. Shinaoka, M. Dolfi, M. Troyer, and P. Werner
    Hybridization expansion Monte Carlo simulation of multi-orbital quantum impurity problems: matrix product formalism and improved Monte Carlo sampling
    J. Stat. Mech. P06012 (2014)
    [Preprint arXiv:1404.1259]
    (Project P8)
  9. R. Arita, J. Kuneš, P. Augustinský, A. V. Kozhevnikov, A. G. Eguiluz, and M. Imada
    Mott versus slater-type metal-insulator transition in Sr2IrO4 and Ba2IrO4
    JPS Conf. Proc. 3, 013023 (2014)
    (Project P2)
  10. L. Huang, T. O. Wehling, and P. Werner
    Electronic excitation spectra of the five-orbital Anderson impurity model: From the atomic limit to itinerant atomic magnetism
    Phys. Rev. B 89, 245104 (2014)
    [Preprint arXiv:1402.3181]
    (Projects P8, P10)
  11. M. Jourdan, J. Minár, J. Braun, A. Kronenberg, S. Chadov, B. Balke, A. Gloskovskii, M. Kolbe, H.J. Elmers, G. Schönhense, H. Ebert, C. Felser, and M. Kläui
    Direct observation of half-metallicity in the Heusler compound Co2MnSi
    Nature Comm. 5, 3974 (2014)
    (Project P3)
  12. J. Kügel, M. Karolak, J. Senkpiel, P-J. Hsu, G. Sangiovanni, and M. Bode
    Relevance of hybridization and filling of 3d orbitals for the Kondo effect in transition metal phthalocyanines
    Nano Lett. 14, 3895 (2014)
    (Project P10)
  13. C. Taranto, S. Andergassen, J. Bauer, K. Held, A. Katanin, W. Metzner, G. Rohringer, and A. Toschi
    From infinite to two dimensions through the functional renormalization group
    Phys. Rev. Lett. 112, 196402 (2014)
    [Preprint arXiv:1307.3475]
    (Project P7)
  14. L. Boehnke and F. Lechermann
    Getting back to NaxCoO2: Spectral and thermoelectric properties
    physica status solidi (a) 211, 1267 (2014)
    [Preprint arXiv:1306.2559]
    (Project P1)
  15. C. Autieri, E. Koch, and E. Pavarini
    Mechanism of structural phase transitions in KCrF3
    Phys. Rev. B 89, 155109 (2014)
    [Preprint arXiv:1312.5532]
    (Project P4)
  16. I. Leonov, V. I. Anisimov, and D. Vollhardt
    First-principles calculation of atomic forces and structural distortions
    Phys. Rev. Lett. 112, 146401 (2014)
    [Preprint arXiv:1311.4493]
    (Project P2)
  17. J. Kuneš and P. Augustinský
    Excitonic instability at the spin-state transition in the two-band Hubbard model
    Phys. Rev. B 89, 115134 (2014)
    [Preprint arXiv:1310.0669]
    (Project P2)
  18. L. Chioncel, D. Benea, H. Ebert, I. Di Marco, and J. Minár
    Momentum space anisotropy of electronic correlations in Fe and Ni: An analysis of magnetic Compton profiles
    Phys. Rev. B 89, 094425 (2014)
    [Preprint arXiv:1403.1503]
    (Project P3)
  19. C. N. Veenstra, Z.-H. Zhu, M. Raichle, B. M. Ludbrook, A. Nicolaou, B. Slomski, G. Landolt, S. Kittaka, Y. Maeno, J. H. Dil, I. S. Elfimov, M. W. Haverkort, and A. Damascelli
    Spin-orbital entanglement and the breakdown of singlets and triplets in Sr2RuO4 revealed by spin- and angle-resolved photoemission spectroscopy
    Phys. Rev. Lett. 112, 127002 (2014)
    [Preprint arXiv:1303.5444]
    (Project P6)
  20. P. E. Blöchl, T. Pruschke, and M. Potthoff
    Density-matrix functionals from Greens functions
    Phys. Rev. B 88, 205139 (2013)
    [Preprint arXiv:1309.2406]
    (Project P9)
  21. N. Parragh, G. Sangiovanni, P. Hansmann, S. Hummel, K. Held, and A. Toschi
    Effective crystal field and Fermi surface topology: a comparison of d- and dp-orbital models
    Phys. Rev. B 88, 195116 (2013)
    [Preprint arXiv:1303.2099]
    (Project P7)
  22. A. X. Gray, J. Minár, L. Plucinski, M. Huijben, A. Bostwick, E. Rotenberg, S.-H. Yang, J. Braun, A. Winkelmann, G. Conti, D. Eiteneer, A. Rattanachata, A. A. Greer, J. Ciston, C. Ophus, G. Rijnders, D. H. A. Blank, D. Doennig, R. Pentcheva, J. B. Kortright, C. M. Schneider, H. Ebert, and C. S. Fadley
    Momentum-resolved electronic structure at a buried interface from soft x-ray standing-wave angle-resolved photoemission
    EPL 104, 170041 (2014)
    [Preprint arXiv:1309.2022]
    (Project P3)
  23. H. Lee, Y.-Z. Zhang, H. Lee, Y. Kwon, H. O. Jeschke, and R. Valentí
    Semiclassical approximation solved by Monte Carlo as an efficient impurity solver for dynamical mean field theory and its cluster extensions
    Phys. Rev. B 88, 165126 (2013)
    [Preprint arXiv:1303.6813]
    (Project P5)
  24. C. Taranto, M. Kaltak, N. Parragh, G. Sangiovanni, G. Kresse, A. Toschi, and K. Held
    Comparing GW+DMFT and LDA+DMFT for the testbed material SrVO3
    Phys. Rev. B 88, 165119 (2013)
    [Preprint arXiv:1211.1324]
    (Project P7)
  25. I. Sergueev, L. Dubrovinsky, M. Ekholm, O. Yu. Vekilova, A. I. Chumakov, M. Zając, V. Potapkin, I. Kantor, S. Bornemann, H. Ebert, S. I. Simak, I. A. Abrikosov, and R. Rüffer
    Hyperfine Splitting and Room-Temperature Ferromagnetism of Ni at Multimegabar Pressure
    Phys. Rev. Lett. 111, 157601 (2013)
    (Project P3)
  26. A. Lichtenstein
    Magnetism: From Stoner to Hubbard
    in: Emergent phenomena in correlated matter, ed. by E. Pavarini, E. Koch, and U. Schollwöck (Verlag des Forschungszentrums Jülich, 2013)
    (Project P1)
  27. E. Pavarini
    Magnetism: Models and mechanisms
    in: Emergent phenomena in correlated matter, ed. by E. Pavarini, E. Koch, and U. Schollwöck (Verlag des Forschungszentrums Jülich, 2013)
    (Project P4)
  28. E. Koch
    Many-electron states
    in: Emergent phenomena in correlated matter, ed. by E. Pavarini, E. Koch, and U. Schollwöck (Verlag des Forschungszentrums Jülich, 2013)
    (Project P4)
  29. J. Fujii, B. R. Salles, M. Sperl, S. Ueda, M. Kobata, K. Kobayashi, Y. Yamashita, P. Torelli, M. Utz, C. S. Fadley, A. X. Gray, J. Braun, H. Ebert, I. Di Marco, O. Eriksson, P. Thunström, G. H. Fecher, H. Stryhanyuk, E. Ikenaga, J. Minár, C.H. Back, G. van der Laan, and G. Panaccione
    Identifying the electronic character and role of the Mn states in the valence band of (Ga,Mn)As
    Phys. Rev. Lett. 111, 097201 (2013)
    [Preprint arXiv:1306.0841]
    (Projects P3, P7)
  30. M. Raczkowski and F. F. Assaad
    Spinon confinement: Dynamics of weakly coupled Hubbard chains
    Phys. Rev. B 88, 085120 (2013)
    [Preprint arXiv:1306.5775]
    (Project P8)
  31. M. Schüler, M. Rösner, T. O. Wehling, A. I. Lichtenstein, and M. I. Katsnelson
    Optimal Hubbard models for materials with nonlocaoulomb interactions: Graphene, silicene, and benzene
    Phys. Rev. Lett. 111, 036601 (2013)
    [Preprint arXiv:1302.1437]
    (Project P10)
  32. I. I. Mazin, S. Manni, K. Foyevtsova, H. O. Jeschke, P. Gegenwart, and R. Valentí
    Origin of the insulating state in honeycomb iridates and rhodates
    Phys. Rev. B 88, 035115 (2013)
    [Preprint arXiv:1304.2258]
    (Project P5)
  33. K. Foyevtsova, H. O. Jeschke, I. I. Mazin, D. I. Khomskii, and R. Valentí
    Ab initio analysis of the tight-binding parameters and magnetic interactions in Na2IrO3
    Phys. Rev. B 88, 035107 (2013)
    [Preprint arXiv:1303.2105]
    (Project P5)
  34. P. Augustinský, V. Křápek, and J. Kuneš
    Doping induced spin state transition in LaCoO3: Dynamical mean-field study
    Phys. Rev. Lett. 110, 267204 (2013)
    [Preprint arXiv:1302.4925]
    (Project P2)
  35. Y. Yao, Y.-Z. Zhang, H. Lee, H. O. Jeschke, R. Valentí, H.-Q. Lin, and C.-Q. Wu
    Orbital selective phase transition
    Mod. Phys. Lett. B 27, 1330015 (2013)
    (Project P5)
  36. P. Augustinský and J. Kuneš
    Improved Green’s function measurement for hybridization expansion quantum Monte Carlo
    Comp. Phys. Comm. 184, 2119 (2013)
    [Preprint arXiv:1302.4594]
    (Project P2)
  37. T. Schäfer, G. Rohringer, O. Gunnarsson, S. Ciuchi, G. Sangiovanni, and A. Toschi
    Divergent precursors of the Mott-Hubbard transition at the two-particle level
    Phys. Rev. Lett. 110, 246405 (2013)
    [Preprint arXiv:1303.0246]
    (Project P7)
  38. K. Held, R. Peters, and A. Toschi
    Poor man’s understanding of kinks originating from strong electronic correlations
    Phys. Rev. Lett. 110, 246402 (2013)
    [Preprint arXiv:1306.3908]
    (Project P7)
  39. F. Lechermann, L. Boehnke, and D. Grieger
    Formation of orbital-selective electron states in LaTiO3/SrTiO3 superlattices
    Phys. Rev. B 87, 241101 (2013)
    [Preprint arXiv:1304.2013]
    (Project P1)
  40. P. Novák, K. Knížek and J. Kuneš
    Crystal field parameters with Wannier functions: Application to rare-earth aluminates
    Phys. Rev. B 87, 205139 (2013)
    [Preprint arXiv:1303.1281]
    (Project P2)
  41. D. Rost, F. Assaad, and N. Blümer
    Quasi continuous-time impurity solver for the dynamical mean-field theory with linear scaling in the inverse temperature
    Phys. Rev. E 87, 053305 (2013)
    [Preprint arXiv:1303.2004]
    (Project P8)
  42. A. Ruff, M. Sing, R. Claessen, H. Lee, M. Tomić, H. O. Jeschke, and R. Valentí
    Absence of metallicity in K-doped picene: Importance of electronic correlations
    Phys. Rev. Lett. 110, 226401 (2013)
    [Preprint arXiv:1210.4065]
    (Project P5)
  43. D. Kodderitzsch, K. Chadova, J. Minár, and H. Ebert
    Impact of finite temperatures and correlations on the anomalous Hall conductivity from ab initio theory
    New J. Phys. 15, 053009 (2013)
    [Preprint arXiv:1211.0702]
    (Project P3)
  44. J. Braun, H. Ebert, and J. Minár
    Correlation and Chemical Disorder in Heusler Compounds: A Spectroscopical Study
    in: Spintronics: From Materials to Devices, ed. by C. Felser and G. H. Fecher (Springer Dordrecht Heidelberg New York London, 2013), p. 97
    (Project P3)
  45. A. Chiesa, S. Carretta, P. Santini, G. Amoretti, and E. Pavarini
    Many-body models for molecular nanomagnets
    Phys. Rev. Lett. 110, 157204 (2013)
    [Preprint arXiv:1211.3243]
    (Project P4)
  46. A. Flesch, E. Gorelov, E. Koch, and E. Pavarini
    Multiplet effects in orbital and spin ordering phenomena: A hybridization-expansion quantum impurity solver study
    Phys. Rev. B 87, 195141 (2013)
    [Preprint arXiv:1302.5068]
    (Project P4)
  47. T. Ayral, S. Biermann, and P. Werner
    Screening and nonlocal correlations in the extended Hubbard model from self-consistent combined GW and dynamical mean field theory
    Phys. Rev. B 87, 125149 (2013)
    [Preprint arXiv:1210.2712]
    (Project P8)
  48. P. Hansmann, A. Toschi, G. Sangiovanni, T. Saha-Dasgupta, S. Lupi, M. Marsi, and K. Held
    Mott-Hubbard transition in V2O3 revisited
    physica status solidi (b) 250, 1251 (2013)
    [Preprint arXiv:1303.2050]
    (Project P7)
  49. D. Rotter, A. Valli, G. Sangiovanni, and K. Held
    Double exchange model for nanoscopic clusters
    Eur. Phys. J. B 86, 68 (2013)
    [Preprint arXiv:1211.6333]
    (Project P7)
  50. A. A. Khajetoorians, B. Baxevanis, C. Hübner, T. Schlenk, S. Krause, T. O. Wehling, S. Lounis, A. Lichtenstein, D. Pfannkuche, J. Wiebe, and R. Wiesendanger
    Current-driven spin dynamics of artificially constructed quantum magnets
    Science 339, 55 (2013)
    (Project P1)
  51. A. V. Ushakov, D. A. Kukusta, A. N. Yaresko, and D. I. Khomskii
    Magnetism of layered chromium sulfides MCrS2 (M=Li, Na, K, Ag, and Au): A first-principles study
    Phys. Rev. B 87, 014418 (2013)
    [Preprint arXiv:1210.1337]
    (Projects P6, P9)
  52. L. F. Tocchio, H. Lee, H. O. Jeschke, R. Valentí, and C. Gros
    Mott correlated states in the underdoped two-dimensional Hubbard model: Variational Monte Carlo versus a dynamical cluster approximation
    Phys. Rev. B 87, 045111 (2013)
    [Preprint arXiv:1207.6261]
    (Project P5)
  53. B. Rajeswaran, D. I. Khomskii, A. K. Zvezdin, C. N. R. Rao, and A. Sundaresan
    Field-induced polar order at the Néel temperature of chromium in rare-earth orthochromites: Interplay of rare-earth and Cr magnetism
    Phys. Rev. B 86, 214409 (2012)
    [Preprint arXiv:1212.2740]
    (Project P6)
  54. T. Ayral, P. Werner, and S. Biermann
    Spectral properties of correlated materials: Local vertex and nonlocal two-particle correlations from combined GW and dynamical mean-field theory
    Phys. Rev. Lett. 109, 226401 (2012)
    [Preprint arXiv:1205.5553]
    (Project P8)
  55. J. Shen, H. Lee, R. Valentí, and H. O. Jeschke
    Ab initio study of the two-dimensional metallic state at the surface of SrTiO3: Importance of oxygen vacancies
    Phys. Rev. B 86, 195119 (2012)
    [Preprint arXiv:1208.3401]
    (Project P5)
  56. G. Zhang, E. Gorelov, E. Koch, and E. Pavarini
    Importance of exchange anisotropy and superexchange for the spin-state transitions in RCoO3 (R = rare earth) cobaltates
    Phys. Rev. B 86, 184413 (2012)
    [Preprint arXiv:1208.0425]
    (Project P4)
  57. I. I. Mazin, H. O. Jeschke, R. Valenti, and D. I. Khomskii
    Na2IrO3 as a molecular orbital crystal
    Phys. Rev. Lett. 109, 197201 (2012)
    [Preprint arXiv:1205.0434]
    (Projects P5, P6)
  58. A. Kainz, A. Toschi, R. Peters, and K. Held
    Kinks in the periodic Anderson model
    Phys. Rev. B 86, 195110 (2012)
    [Preprint arXiv:1208.5349]
    (Project P7)
  59. V. Křápek, J. Kuneš, D. Novoselov, Dm. M. Korotin, and V. I. Anisimov
    Spin state transition and covalent bonding in LaCoO3
    Phys. Rev. B 86, 195104 (2012)
    [Preprint arXiv:1207.3984]
    (Project P2)
  60. N. Parragh, A. Toschi, K. Held, and G. Sangiovanni
    Conserved quantities of SU(2)-invariant interactions for correlated fermions and the advantages for quantum Monte Carlo simulations
    Phys. Rev. B 86, 155158 (2012)
    [Preprint arXiv:1209.0915]
    (Project P7)
  61. J. Minár, J. Braun, and H. Ebert
    Recent developments in the theory of HARPES
    J. Elec. Spectr. Rel. Phen., available online 22 October 2012
    (Project P3)
  62. J. Minár, J. Braun, and H. Ebert
    Correlation effects in magnetic materials: An ab initio investigation on electronic structure and spectroscopy
    J. Elec. Spectr. Rel. Phen., available online 17 October 2012
    (Project P3)
  63. D. Grieger, C. Piefke, O. E. Peil, and F. Lechermann
    Approaching finite-temperature phase diagrams of strongly correlated materials: a case study for V2O3
    Phys. Rev. B 86, 155121 (2012)
    [Preprint arXiv:1203.5354]
    (Project P1)
  64. D. Rost, E. V. Gorelik, F. Assaad, and N. Blümer
    Momentum-dependent pseudogaps in the half-filled two-dimensional Hubbard model
    Phys. Rev. B 86, 155109 (2012)
    [Preprint arXiv:1205.6788]
    (Project P8)
  65. A. E. Antipov, I. S. Krivenko, V. I. Anisimov, A. I. Lichtenstein, and A. N. Rubtsov
    Role of rotational symmetry in the magnetism of a multiorbital model
    Phys. Rev. B 86, 155107 (2012)
    [Preprint arXiv:1206.3416]
    (Project P1)
  66. E. Şaşıoğlu, C. Friedrich, and S. Blügel
    Strength of the effective Coulomb interaction at metal and insulator surfaces
    Phys. Rev. Lett. 109, 146401 (2012)
    (Project P4)
  67. M. Casula, P. Werner, L. Vaugier, F. Aryasetiawan, A. J. Millis, and S. Biermann
    Low-energy models for correlated materials: bandwidth renormalization from Coulombic screening
    Phys. Rev. Lett. 109, 126408 (2012)
    [Preprint arXiv:1204.4900]
    (Project P8)
  68. M. Raczkowski and F. F. Assaad
    Dimensional-crossover-driven Mott transition in the frustrated Hubbard model
    Phys. Rev. Lett. 109, 126404 (2012)
    [Preprint arXiv:1205.0404]
    (Project P8)
  69. J. Kuneš, V. Křápek, N. Parragh, G. Sangiovanni, A. Toschi, and A. V. Kozhevnikov
    Spin state of negative charge-transfer material SrCoO3
    Phys. Rev. Lett. 109, 117206 (2012)
    [Preprint arXiv:1202.0110]
    (Project P2, P7)
  70. G. Rohringer, A. Valli, and A. Toschi
    Local electronic correlation at the two-particle level
    Phys. Rev. B 86, 125114 (2012)
    Preprint arXiv:1202.2796
    (Project P7)
  71. E. Pavarini, E. Koch, F. Anders, and M. Jarrell (eds.)
    Correlated electrons: From models to materials
    Modeling and Simulation Vol. 2 (Forschungszentrum Jülich, 2012)
    (Project P4)
  72. I. Titvinidze, A. Schwabe, N. Rother, and M. Potthoff
    Dynamical mean-field theory of indirect magnetic exchange
    Phys. Rev. B 86, 075141 (2012)
    [Preprint arXiv:1204.5111]
    (Project P1)
  73. S. V. Streltsov and D. I. Khomskii
    Unconventional magnetism as a consequence of the charge disproportionation and the molecular orbital formation in Ba4Ru3O10
    Phys. Rev. B 86, 064429 (2012)
    [Preprint arXiv:1208.1621]
    (Project P6)
  74. Y. Nomura, M. Kaltak, K. Nakamura, C. Taranto, S. Sakai, A. Toschi, R. Arita, K. Held, G. Kresse, and M. Imada
    Effective onsite interaction for dynamical mean-field theory
    Phys. Rev. B 86, 085117 (2012)
    [Preprint arXiv:1205.2836]
    (Project P7)
  75. Z. Zhong, P. Wissgott, K. Held, and G. Sangiovanni
    Microscopic understanding of the orbital splitting and its tuning at oxide interfaces
    EPL 99, 37011 (2012)
    [Preprint arXiv:1205.4001]
    (Project P7)
  76. A. Toschi, R. Arita, P. Hansmann, G. Sangiovanni, and K. Held
    Quantum dynamical screening of the local magnetic moment in Fe-based superconductors
    Phys. Rev. B 86, 064411 (2012)
    [Preprint arXiv:1112.3002]
    (Project P7)
  77. E. Koch
    Exchange mechanisms
    in: Correlated electrons: From models to materials, ed. by E. Pavarini, E. Koch, F. Anders, and M. Jarrell (Verlag des Forschungszentrums Jülich, 2012)
    (Project P4)
  78. E. Pavarini
    Crystal-field theory, tight-binding method, and Jahn-Teller effect
    in: Correlated electrons: From models to materials, ed. by E. Pavarini, E. Koch, F. Anders, and M. Jarrell (Verlag des Forschungszentrums Jülich, 2012)
    (Project P4)
  79. A. Lichtenstein
    Correlated Electrons: Why we need models to understand real materials
    in: Correlated electrons: From models to materials, ed. by E. Pavarini, E. Koch, F. Anders, and M. Jarrell (Verlag des Forschungszentrums Jülich, 2012)
    (Project P1)
  80. V. I. Anisimov, A. S. Belozerov, A. I. Poteryaev, and I. Leonov
    Rotationally-invariant exchange interaction: The case of paramagnetic iron
    Phys. Rev. B 86, 035152 (2012)
    [Preprint arXiv:1204.1636]
    (Project P2)
  81. M. Behrmann, C. Piefke, and F. Lechermann
    Multi-orbital physics in Fermi liquids prone to magnetic order
    Phys. Rev. B 86, 045130 (2012)
    [Preprint arXiv:1203.3148]
    (Project P1)
  82. G. Sangiovanni, P. Wissgott, F. Assaad, A. Toschi, and K. Held
    Enhancement of the effective disorder potential and the thermopower in NaxCoO2 through the electron-phonon coupling
    Phys. Rev. B 86, 035123 (2012)
    [Preprint arXiv:1204.6570]
    (Projects P7, P8)
  83. S. V. Streltsov and D. I. Khomskii
    Theoretical prediction of Jahn-Teller distortions and orbital ordering in Cs2CuCl2Br2
    Phys. Rev. B 86, 035109 (2012)
    [Preprint arXiv:1205.1146]
    (Project P6)
  84. J. Kolorenč, A. I. Poteryaev, and A. I. Lichtenstein
    Valence-band satellite in the ferromagnetic nickel: LDA+DMFT study with exact diagonalization
    Phys. Rev. B 85, 235136 (2012)
    [Preprint arXiv:1202.6595]
    (Project P1)
  85. E. V. Gorelik, D. Rost, T. Paiva, R. Scalettar, A. Klümper, and N. Blümer
    Universal probes for antiferromagnetic correlations and entropy in cold fermions on optical lattices
    Phys. Rev. A 85, 061602 (2012)
    [Preprint arXiv:1201.5576]
    (Project P8)
  86. D. J. Luitz, F. F. Assaad, T. Novotný, C. Karrasch, and V. Meden
    Understanding the Josephson current through a Kondo-correlated quantum dot
    Phys. Rev. Lett. 108, 227001 (2012)
    [Preprint arXiv:1201.5117]
    (Project P8)
  87. P. Wissgott, J. Kuneš, A. Toschi, and K. Held
    Dipole matrix element approach versus Peierls approximation for optical conductivity
    Phys. Rev. B 85, 205133 (2012)
    [Preprint arXiv:1203.5711]
    (Projects P2, P7)
  88. J. Sánchez-Barriga, J. Braun, J. Minár, I. Di Marco, A. Varykhalov, O. Rader, V. Boni, V. Bellini, F. Manghi, H. Ebert, M. I. Katsnelson, A. I. Lichtenstein, O. Eriksson, W. Eberhardt, H. A. Dürr, and J. Fink
    Effects of spin-dependent quasiparticle renormalization in Fe, Co, and Ni photoemission spectra: An experimental and theoretical study
    Phys. Rev. B 85, 205109 (2012)
    (Projects P3, P1)
  89. S. Raabe, D. Mierwaldt, J. Ciston, M. Uijttewaal, H. Stein, J. Hoffmann, Y. Zhu, P. Blöchl, and C. Jooss
    In situ electrochemical electron microscopy study of oxygen evolution activity of doped manganite perovskites
    Adv. Funct. Mater. 22, 3378 (2012)
    (Project P9)
  90. M. W. Haverkort, M. Zwierzycki, and O. K. Andersen
    Multiplet ligand-field theory using Wannier orbitals
    Phys. Rev. B 85, 165113 (2012)
    [Preprint arXiv:1111.4940]
    (Project P6)
  91. J. Braun, J. Minár, H. Ebert, A. Chainani, J. Miyawaki, Y. Takata, M. Taguchi, M. Oura, and S. Shin
    Correlation effects, circular dichroism, and Fermi surfaces of bulk nickel from soft x-ray angle-resolved photoemission
    Phys. Rev. B 85, 165105 (2012)
    (Project P3)
  92. H. Lee, K. Foyevtsova, J. Ferber, M. Aichhorn, H. O. Jeschke, and R. Valentí
    Dynamical cluster approximation within an augmented plane wave framework: Spectral properties of SrVO3
    Phys. Rev. B 85, 165103 (2012)
    [Preprint arXiv:1111.0890]
    (Project P5)
  93. P. Hansmann, M. W. Haverkort, A. Toschi, G. Sangiovanni, F. Rodolakis, J. P. Rueff, M. Marsi, and K. Held
    Atomic and itinerant effects at the transition-metal x-ray absorption K pre-edge exemplified in the case of V2O3
    Phys. Rev. B 85, 115136 (2012)
    [Preprint arXiv:1111.1544]
    (Projects P6, P7)
  94. L. Boehnke and F. Lechermann
    Competing orders in NaxCoO2 from strong correlations on a two-particle level
    Phys. Rev. B 85, 115128 (2012)
    [Preprint arXiv:1012.5943]
    (Project P1)
  95. K. Byczuk, J. Kuneš, W. Hofstetter, and D. Vollhardt
    Quantification of correlations in quantum many-particle systems
    Phys. Rev. Lett. 108, 087004 (2012)
    [Preprint arXiv:1110.3214]
    (Project P2)
  96. C. Taranto, G. Sangiovanni, K. Held, M. Capone, A. Georges, and A. Toschi
    Signature of antiferromagnetic long-range order in the optical spectrum of strongly correlated electron systems
    Phys. Rev. B 85, 085124 (2012)
    [Preprint arXiv:1112.5003]
    (Project P7)
  97. J.-P. Wüstenberg, R. Fetzer, M. Aeschlimann, M. Cinchetti, J. Minár, J. Braun, and H. Ebert, T. Ishikawa, T. Uemura, and M. Yamamoto
    Surface spin polarization of the nonstoichiometric Heusler alloy Co2MnSi
    Phys. Rev. B 85, 064407 (2012)
    (Project P3)
  98. D. Benea, J. Minár, L. Chioncel, S. Mankovsky, and H. Ebert
    Magnetic Compton profiles of Fe and Ni corrected by dynamical electron correlations
    Phys. Rev. B 85, 085109 (2012)
    [Preprint arXiv:1111.4848]
    (Project P3)
  99. A. N. Rubtsov, M. I. Katsnelson, and A. I. Lichtenstein
    Dual boson approach to collective excitations in correlated fermionic systems
    Annals of Physics 327, 1320 (2012)
    [Preprint arXiv:1105.6158]
    (Project P1)
  100. Y.-Z. Zhang, H. Lee, H.-Q. Lin, C.-Q. Wu, H. O. Jeschke, and R. Valentí
    General mechanism for orbital selective phase transitions
    Phys. Rev. B 85, 035123 (2012)
    [Preprint arXiv:1201.1689]
    (Project P5)
  101. A. Flesch, G. Zhang, E. Koch, and E. Pavarini
    Orbital-order melting in rare-earth manganites: Role of superexchange
    Phys. Rev. B 85, 035124 (2012)
    [Preprint arXiv:1106.2439]
    (Project P4)
  102. I. Leonov, A. I. Poteryaev, V. I. Anisimov, and D. Vollhardt
    Calculated phonon spectra of paramagnetic iron at the α-γ phase transition
    Phys. Rev. B 85, 020401 (2012)
    [Preprint arXiv:1110.0439]
    (Project P2)
  103. Y. Y. Chu, Y. F. Liao, V. T. Tra, J. C. Yang, W. Z. Liu, Y. H. Chu, J. Y. Lin, J. H. Huang, J. Weinen, S. Agrestini, K.-D. Tsuei, and D. J. Huang
    Distribution of electronic reconstruction at the n-type LaAlO3/SrTiO3 interface revealed by hard x-ray photoemission spectroscopy
    Appl. Phys. Lett. 99, 262101 (2011)
    (Project P8)
  104. T. Toriyama, A. Nakao, Y. Yamaki, H. Nakao, Y. Murakami, K. Hasegawa, M. Isobe, Y. Ueda, A. V. Ushakov, D. I. Khomskii, S. V. Streltsov, T. Konishi, and Y. Ohta
    Peierls Mechanism of the Metal-Insulator Transition in Ferromagnetic Hollandite K2Cr8O16
    Phys. Rev. Lett. 107, 266402 (2011)
    [Preprint arXiv:1111.3389]
    (Project P6)
  105. T. Allmers, M. Donath, J. Braun, J. Minár, and H. Ebert
    d- and sp-like surface states on fcc Co(001) with distinct sensitivity to surface roughness
    Phys. Rev. B 84, 245426 (2011)
    (Project P3)
  106. O. E. Peil, A. Georges, and F. Lechermann
    Strong correlations enhanced by charge-ordering in highly doped cobaltates
    Phys. Rev. Lett. 107, 236404 (2011)
    [Preprint arXiv:1107.4374]
    (Project P1)
  107. A. V. Ushakov, S. V. Streltsov and D. I. Khomskii
    Crystal field splitting in correlated systems with negative charge-transfer gap
    J. Phys.: Cond. Matter 23, 445601 (2011)
    [Preprint arXiv:1106.4648]
    (Project P6)
  108. H. Wu, C. F. Chang, O. Schumann, Z. Hu, J. C. Cezar, T. Burnus, N. Hollmann, N. B. Brookes, A. Tanaka, M. Braden, L. H. Tjeng, and D. I. Khomskii
    Orbital order in La0.5Sr1.5MnO4: Beyond a common local Jahn-Teller picture
    Phys. Rev. B 84, 155126 (2011)
    [Preprint arXiv:1104.3717]
    (Project P6)
  109. D. Vollhardt
    Dynamical mean-field theory for correlated electrons
    Ann. Phys. (Berlin) 524, 1 (2012) [PDF]
    (Project P2)
  110. P. E. Blöchl, C. F. J. Walther, and T. Pruschke
    Method to include explicit correlations into density-functional calculations based on density-matrix functional theory
    Phys. Rev. B 84, 205101 (2012)
    [Preprint arXiv:1107.4780]
    (Project P9)
  111. M. Potthoff
    Strongly correlated systems: Theoretical methods
    in: Strongly Correlated Systems, ed. by A. Avella and F. Mancini, Springer Series in Solid-State Sciences (Springer Berlin Heidelberg, 2011), Vol. 171, p. 303
    [Preprint arXiv:1108.2183]
    (Project P1)
  112. D. Vollhardt, K. Byczuk, and M. Kollar
    Dynamical mean-field theory
    in: Strongly Correlated Systems, ed. by A. Avella and F. Mancini, Springer Series in Solid-State Sciences (Springer Berlin Heidelberg, 2011), Vol. 171, p. 203
    [Preprint arXiv:1109.4833]
    (Project P2)
  113. M. Potthoff
    Static and dynamic variational principles for strongly correlated electron systems
    AIP Conf. Proc. 1419, 199 (2011)
    [Preprint arXiv:1202.4907]
    (Project P1)
  114. A. S. Botana, V. Pardo, D. Baldomir, A. V. Ushakov, and D. I. Khomskii
    Electronic structure of V4O7: Charge ordering, metal-insulator transition, and magnetism
    Phys. Rev. B 84, 115138 (2011)
    [Preprint arXiv:1105.5622 ]
    (Project P6)
  115. J. Kuneš and V.I. Anisimov
    Various scenarios of metal-insulator transition in strongly correlated materials
    Ann. Phys. 523, 682 (2011)
    (Project P2)
  116. H. Lee, Y.-Z. Zhang, H.O. Jeschke and R. Valentí
    Anisotropic two-orbital Hubbard model: Single-site versus cluster Dynamical Mean-Field Theory
    Ann. Phys. 523, 689 (2011)
    [Preprint arXiv:1106.5255]
    (Project P5)
  117. C. Jung, A. Wilhelm, H. Hafermann, S. Brener and A. Lichtenstein
    Superperturbation theory on the real axis
    Ann. Phys. 523, 706 (2011)
    [Preprint arXiv:1102.3279]
    (Project P1)
  118. A. Toschi, G. Rohringer, A. A. Katanin and K. Held
    Ab initio calculations with the dynamical vertex approximation
    Ann. Phys. 523, 698 (2011)
    [Preprint arXiv:1104.2188]
    (Project P7)
  119. O. Šipr, J. Minár, A. Scherz, H. Wende, and H. Ebert
    Many-body effects in x-ray absorption and magnetic circular dichroism spectra within the LSDA+DMFT framework
    Phys. Rev. B 84, 115102 (2011)
    (Project P3)
  120. P. Wissgott, A. Toschi, G. Sangiovanni, and K. Held
    Effects of electronic correlations and disorder on the thermopower of NaxCoO2
    Phys. Rev. B 84, 085129 (2011)
    [Preprint arXiv:1105.3841]
    (Project P7)
  121. A. X. Gray, C. Papp, S. Ueda, B. Balke, Y. Yamashita, L. Plucinski, J. Minár, J. Braun, E. R. Ylvisaker, C. M. Schneider, W. E. Pickett, H. Ebert, K. Kobayashi, and C. S. Fadley
    Probing bulk electronic structure with hard X-ray angle-resolved photoemission
    Nature Materials 10, 759 (2011)
    Press release by LMU Munich
    (Project P3)
  122. L. Boehnke, H. Hafermann, M. Ferrero, F. Lechermann, and O. Parcollet
    Orthogonal polynomial representation of imaginary-time Green's functions
    Phys. Rev. B 84, 075145 (2011)
    [Preprint arXiv:1104.3215]
    (Project P1)
  123. J. Kuneš and V. Křápek
    Disproportionation and metallization at low-spin to high-spin transition in multiorbital Mott systems
    Phys. Rev. Lett. 106, 256401 (2011)
    [Preprint arXiv:1103.2249]
    (Project P2)
  124. H. Lee, Y.-Z. Zhang, H. O. Jeschke, and R. Valentí
    Orbital-selective phase transition induced by different magnetic states: A dynamical cluster approximation study
    Phys. Rev. B 84, 020401 (2011)
    [Preprint arXiv:1011.0334]
    (Project P5)
  125. C. Jung, A. Lieder, S. Brener, H. Hafermann, B. Baxevanis, A. Chudnovskiy, A. N. Rubtsov, M. I. Katsnelson, A. I. Lichtenstein
    Dual-fermion approach to non-equilibrium strongly correlated problems
    Annalen der Physik 524, 49 (2012)
    [Preprint arXiv:1011.3264]
    (Project P1)
  126. T. O. Wehling, E. Şaşıoğlu, C. Friedrich, A. I. Lichtenstein, M. I. Katsnelson, and S. Blügel
    Strength of effective Coulomb interactions in graphene and graphite
    Phys. Rev. Lett. 106, 236805 (2011)
    [Preprint arXiv:1101.4007]
    (Project P4)
  127. J. Minár
    Correlation effects in transition metals and their alloys studied using the fully self-consistent KKR-based LSDA + DMFT scheme
    J. Phys.: Cond. Matter 23, 253201 (2011)
    (Project P3)
  128. M. Malvestuto, E. Carleschi, R. Fittipaldi, E. Gorelov, E. Pavarini, M. Cuoco, Y. Maeno, F. Parmigiani, and A. Vecchione
    Electronic structure trends in the Srn+1RunO3n+1 family (n=1,2,3)
    Phys. Rev. B 83, 165121 (2011)
    (Project P4)
  129. D. Benea, O. Isnard, J. Minár, H. Ebert, and V. Pop
    Enhanced iron magnetic moment in the ThFe11C2 intermetallic compound
    J. Appl. Phys. 109, 083909 (2011)
    (Project P3)
  130. M. Kronseder, J. Minár, J. Braun, S. Günther, G. Woltersdorf, H. Ebert, and C. H. Back
    Threshold photoemission magnetic circular dichroism of perpendicularly magnetized Ni films on Cu(001): Theory and experiment
    Phys. Rev. B 83, 132404 (2011)
    (Project P3)
  131. E. Şaşıoğlu, C. Friedrich, and S. Blügel
    Effective Coulomb interaction in transition metals from constrained random-phase approximation
    Phys. Rev. B 83, 121101 (2011)
    (Project P4)
  132. M. Karolak, T. O. Wehling, F. Lechermann, and A. I. Lichtenstein
    General DFT++ method implemented with projector augmented waves: Electronic structure of SrVO3 and the Mott transition in Ca2-xSrxRuO4
    J. Phys.: Cond. Matter 23, 085601 (2011)
    [Preprint arXiv:1011.4414]
    (Project P1)
  133. J. Minár, J. Braun, S. Mankovsky, and H. Ebert
    Calculation of angle-resolved photo emission spectra within the one-step model of photo emission - Recent developments
    J. Elec. Spectr. Rel. Phen. 184, 91 (2011)
    [Preprint arXiv:1010.5086]
    (Project P3)
  134. J. Kuneš
    Efficient treatment of two-particle vertices in dynamical mean-field theory
    Phys. Rev. B 83, 085102 (2011)
    [Preprint arXiv:1010.3809]
    (Project P2)
  135. P. Hansmann, A. Toschi, X. Yang, O. K. Andersen, and K. Held
    Electronic structure of nickelates: From two-dimensional heterostructures to three-dimensional bulk materials
    Phys. Rev. B 82, 235123 (2010)
    [Preprint arXiv:1111.1111]
    (Project P7)
  136. J. Sánchez-Barriga, J. Minár, J. Braun, A. Varykhalov, V. Boni, I. Di Marco, O. Rader, V. Bellini, F. Manghi, H. Ebert, M. I. Katsnelson, A. I. Lichtenstein, O. Eriksson, W. Eberhardt, H. A. Dürr, and J. Fink
    Quantitative determination of spin-dependent quasiparticle lifetimes and electronic correlations in hcp cobalt
    Phys. Rev. B 82, 104414 (2010)
    [Preprint arXiv:1008.3414]
    (Projects P3, P1)
 


Guest speakers at Projects of the Research Unit


  • Leonid Pourovskii (École Polytechnique, Palaiseau)
    Ab initio approach to electronic correlations: Applications to pressurized iron and Ce-based heavy-fermion compounds
    22.10.2014, University of Augsburg
  • Igor di Marco (University of Uppsala)
    Spectral properties of Mn doped GaAs
    09.11.2012, University of Munich
  • Patrik Thunström (Vienna University of Technology)
    Electronic Entanglement in Late Transition Metal Oxides
    08.11.2012, University of Munich
  • Gabriel Kotliar (Rutgers University)
    Sleuthing the hidden order in URu2Si2 using realistic dynamical mean-field theory
    14.09.2011, Vienna University of Technology, Seminarraum 138C (TU Freihaus), 14:00
  • Masatoshi Imada (Tokyo University)
    Multiscale ab-initio scheme for electronic structure of real correlated electrons and its applications
    14.09.2011, Vienna University of Technology, Seminarraum 138C (TU Freihaus), 11:00
  • Emanuel Gull (Columbia University)
    Large cluster dynamical mean field simulations for Hubbard models
    08.09.2011, Vienna University of Technology, Seminarraum 138C (TU Freihaus), 15:00
  • Igor Nekrasov (Russian Academy of Sciences, Ekaterinburg)
    DMFT+Sigma approach: methodology and application
    07.09.2011, Vienna University of Technology, Seminarraum 138C (TU Freihaus), 11:00
  • Pavel Augustinský (Academy of Sciences, Prague)
    Parquet equations as impurity solver - single and multi-orbital case
    11.05.2011, University of Augsburg, Room S-439, 11:00
  • Igor di Marco (University of Uppsala)
    Full charge self consistent LSDA+DMFT implementation in the FP-LMTO
    01.12.2010, University of Munich
  • Igor Nekrasov (Institute for Electrophysics, Russian Academy of Sciences, Ekaterinburg, Russia)
    Band structure of novel FeAs-superconductors and related compounds
    01.12.2010, University of Augsburg, Room S-439, 11:00

Presentations by Projects of the Research Unit


  • Dieter Vollhardt
    Structural stability and lattice dynamics of correlated electron materials
    14.07.2014, 13th Japanese-German Symposium on Interplay of Spin and Orbital Degrees of Freedom in Strongly Correlated Electron Systems, Schloß Ringberg, Kreuth
  • Dieter Vollhardt
    Structural stability and lattice dynamics of correlated electron materials
    01.07.2014, ψk-Workshop on Strong electron correlation effects in complex d- and f-based magnetic materials for technological applications, Prague, Czech Republic
  • Dieter Vollhardt
    Importance of electronic correlations for the structural stability and lattice dynamics of solids
    11.03.2014, International Workshop on Functionality of Oxide Interfaces, Monastery Irsee, Kaufbeuren
  • Hubert Ebert
    Multiple-Scattering Formalism for Correlated Systems: A KKR-DMFT Approach
    30.09.2013, Joint IMPRS/SFB Workshop on Nanoscience and -technology, Institute of Agricultural Development in Central and Eastern Europe (IAMO), Halle
  • Ján Minár
    Computational design of new functional materials
    29.-30.09.2013, Undergraduate Research Conference on Molecular Sciences (URCUP13), Wildbad Kreuth
  • Dieter Vollhardt
    Dynamical Mean-Field Approach with Predictive Power for Strongly Correlated Materials (FOR 1346)
    26.09.2013, Korrelationstage 2013, MPI für Physik komplexer Systeme, Dresden
  • Ján Minár
    One step model description of HAXPES: correlation, matrix elements and temperature effects
    19.-21.09.2013, Travel Seminar EP7, University of Würzburg, Pottenstein-Kirchenbirkig
  • Dieter Vollhardt
    Surprising effects of the interaction between electrons in solids
    20.07.2013, Symposium New Perspectives on Quantum Matter on the occasion of Werner Hanke's 70th birthday, Universität Würzburg
  • Ján Minár
    Description of galvanomagnetic transport using Kubo's linear response formalism
    08.-12.07.2013, CECAM Workshop: Hands-on KKR Tutorial, Warwick, UK
  • Ján Minár
    The Munich SPRKKR-program package: A spin polarised relativistic Korringa-Kohn-Rostoker code for calculating solid state properties
    08.-12.07.2013, CECAM Workshop: Hands-on KKR Tutorial, Warwick, UK
  • Ján Minár
    One step model description of HAXPES
    17.-21.06.2013, HAXPES 2013: International Workshop on Hard X-ray Photoelectron Spectroscopy, Uppsala, Sweden
  • Ján Minár
    Recent theoretical trends in angle resolved photoemission: correlation, disorder and temperature effects
    19.06.2013, Introductory lecture, Applied Physics of Condensed Matter, 19th international conference, Štrbské Pleso, Slovakia
  • H. Ebert
    Multiple-scattering formalism for correlated systems: A KKR-DMFT approach
    16.06.2013, International Workshop on Computational Nano-Materials Design on Green Energy, Awaji Yumebutai International Conference Center, Hyogo, Japan
  • Dieter Vollhardt
    Surprising effects of the interaction between electrons in solids
    03.05.2013, Symposium Topical aspects of condensed matter physics on the occasion of Gernot Güntherodt's 70th birthday, RWTH Aachen
  • Dieter Vollhardt
    Surprising effects of the interaction between electrons in solids
    17.04.2013, Inauguration Symposium of the Wolfgang Pauli Centre, DESY, Hamburg
  • Dieter Vollhardt
    Quantification of correlations in quantum many-particle systems
    25.01.2013, University of Mainz
  • Ján Minár
    Korrelationseffekte - von einfachen Metallen zu komplexen Verbindungen
    18.12.2012, Seminar of the Physics Department, University of Mainz
  • Thomas Pruschke
    Density-matrix functional theory as novel approach to combine first-principle methods and electronic correlations
    13.10.2012, International Symposium on Computics: Quantum Simulations and Design, Osaka University, Japan
  • Thomas Pruschke
    Density-matrix functional theory as novel approach to combine first-principle methods and electronic correlations
    18.10.2012, Conference on Computational Physics, Kobe University and K-Computer Facility, Kobe, Japan
  • Jan Kuneš
    Tutorial: Wannier Function Projection
    21.09.2012, Summer School on Bandstructure meets Many-Body Theory, Vienna, Austria
  • Dieter Vollhardt
    Dynamical Mean-Field Theory
    21.09.2012, Summer School on Bandstructure meets Many-Body Theory, Vienna, Austria
  • Georg Kresse
    Tutorial: GW
    20.09.2012, Summer School on Bandstructure meets Many-Body Theory, Vienna, Austria
  • Alessandro Toschi
    Quantum Field Theory
    19.09.2012, Summer School on Bandstructure meets Many-Body Theory, Vienna, Austria
  • Dieter Vollhardt
    Quantification of correlations in quantum many-particle systems
    15.07.2012, 12th Japanese-German Symposium on Emergent Phenomena in Novel Quantum Phases of Condensed Matter, Shuzenji, Japan
  • Dieter Vollhardt
    Electronic Correlations and Structural Stability: I. Concepts and Models; II. From Models to Materials
    10. & 11.04.2012, Structural Dynamics Workshop, Stellenbosch, South Africa
  • Dieter Vollhardt
    Quantification of correlations in quantum many-particle systems
    03.04.2012, Workshop on Electronic Correlations and Disorder in Quantum Matter, Dedicated to Peter Wölfle's 70th Birthday, Karlsruhe Institute of Technology
  • Dieter Vollhardt
    Überraschende Effekte der Wechselwirkung zwischen Elektronen in Materie
    09.12.2011, Bayerische Akademie der Wissenschaften, München
  • Jan Kuneš
    Spin State Transitions in Strongly Correlated Systems
    04.07.2011, Conference The new generation in strongly correlated electron systems, Santiago de Compostela, Spain
  • Jan Kuneš
    Spin disproportionation at high-spin-low-spin transition in LaCoO3
    04.05.2011, University of Augsburg, Room S-439, 11:00
  • Evgeny Gorelov and Eva Pavarini
    LDA+DMFT study of (Sr,Ca)n+1RunO3n+1 ruthenates
    16.03.2011, DPG-Frühjahrstagung, Dresden
  • Andreas Flesch, Erik Koch, and Eva Pavarini
    Total Energy Study of Orbital Ordering Phenomena with LDA+DMFT
    16.03.2011, DPG-Frühjahrstagung, Dresden
  • Eva Pavarini
    Origin of Orbital Order in KCuF3 and LaMnO3
    10.03.2011, LSS-Workshop, GRS Aachen/Jülich
  • Dieter Vollhardt
    Electronic Correlations in Models and Materials
    22.02.2011, Centro Atómico Bariloche e Instituto Balseiro, Bariloche, Argentinia
  • Dieter Vollhardt
    Surprising Effects of Electronic Correlations in Solids
    17.02.2011, University of Florida, Gainesville, USA
  • Eva Pavarini
    Origin of Orbital Order in KCuF3 and LaMnO3
    16.02.2011, University of Parma, Italy
  • Dieter Vollhardt
    Electronic Correlations: From Models to Materials
    14.02.2011, Boston University, USA, 14.02.2011
  • Jan Kuneš
    Towards material specific theory of ordering phenomena: two-particle response in DMFT
    13.01.2011, Quantum Many Body Phenomena in the Solid State Seminar, Institut für Theoretische Physik und Astronomie, University of Würzburg
  • Eva Pavarini
    Correlation effects in real materials
    07.-09.01.2011, PIRE meeting, Würzburg
  • Erik Koch
    Massively parallel Lanczos solver on BlueGene
    07-09.01.2011, PIRE meeting, Würzburg
  • Dieter Vollhardt
    Surprising Effects of Electronic Correlations in Solids
    09.12.2010, Institute for Metal Physics, Ekaterinburg, Russia
  • Dieter Vollhardt
    Surprising Effects of Electronic Correlations in Solids
    25.11.2010, Institute of Physics, Academy of Sciences, Prague, Czech Republic
  • Dieter Vollhardt
    Surprising Effects of Electronic Correlations in Solids
    25.10.2010, Universität Göttingen, Max-Born-Hörsaal, 17:15
  • Eva Pavarini
    Realistic theory of correlated materials
    21.09.2010, University of Dortmund
  • Erik Koch
    Modeling correlated electrons
    21.09.2010, University of Dortmund
  • Jan Kuneš
    Covalency vs Correlation: Band Insulator with Hubbard U
    15.09.2010, Psi-k Conference 2010, Berlin

Internal Meetings of the Research Unit


  • Internal Meeting
    11.-13.02.2015, Würzburg
  • Internal Meeting
    17.-18.02.2014, Würzburg
  • Internal Meeting
    10.04.2013, Augsburg
  • Internal Meeting
    28.06.2013, Frankfurt
  • Electronic structure and correlations in oxide surfaces and interfaces: Theory and experiment
    Frankfurt-Augsburg-Vienna-Würzburg Mini-Workshop (Project P5)
    18.05.2012, University of Frankfurt
  • Internal Meeting
    30.-31.03.2012, Berlin
  • Doping of Prototypical Mott Insulators: Correlations, Electronic Structure, and Electron-Lattice Effects
    Frankfurt-Würzburg Mini-Workshop (Project P5)
    27.05.2011, University of Frankfurt
  • Internal Meeting
    18.-19.03.2011, Dresden
  • Doping of Prototypical Mott Insulators: Correlations, Electronic Structure, and Electron-Lattice Effects
    Frankfurt-Würzburg Mini-Workshop (Project P5)
    23.09.2010, University of Würzburg

Other Meetings, co-organized by members of the Research Unit



Press Releases and Press Coverage


Links