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DFG Research Unit FOR 1346

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



Events

 
 
  • Autumn School 2011
    Hands-On Course on LDA+DMFT
    04.-07.10.2011, Forschungszentrum Jülich Organizers: E. Pavarini, E. Koch, D. Vollhardt, A. Lichtenstein
     
    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
 


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 impurity solvers, the realistic computation of free energies and forces, and the development of schemes to treat non-local correlations. The Research Unit plans to lead the development of electronic structure calculations on the basis of dynamical mean-field approaches within the German speaking part of Europe. The main general objective is to ultimately create a new standard of computational electronic structure schemes beyond LDA on a level which is suitable to predict and compute the properties of complex, correlated materials.


Spokesperson


Research Projects

  1. Realistic many-body approach to materials with strong nonlocal correlations (Lechermann, Potthoff, Lichtenstein)
  2. LDA+DMFT approach to multi-band correlation phenomena: Susceptibilities and structural relaxation (Kollar, Kuneš, Vollhardt)
  3. A self-consistent, relativistic implementation of the LSDA+DMFT method (Ebert, Minár)
  4. Massively parallel simulations of strong electronic correlations: Realistic Coulomb vertex and multiplet effects (Pavarini, Koch, Blügel)
  5. Doping of prototypical Mott insulators: Correlations, electronic structure, and electron-lattice effects (Claessen, 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)

Principal Investigators


Preprints and Publications

  • V. I. Anisimov, A. S. Belozerov, A. I. Poteryaev, and I. Leonov
    Rotationally-Invariant Exchange Interaction: The Case of Paramagnetic Iron
    Preprint arXiv:1204.1636
    (Project P2)
  • G. Rohringer, A. Valli, and A. Toschi
    Local electronic correlation at the two-particle level
    Preprint arXiv:1202.2796
    (Project P7)
  • J. Kuneš, V. Křápek, A. V. Kozhevnikov
    Spin state of negative charge-transfer material SrCoO3
    Preprint arXiv:1202.0110
    (Project P2)
  • D. J. Luitz, F. F. Assaad, T. Novotny, C. Karrasch, V. Meden
    Understanding the Josephson current through a Kondo-correlated quantum dot
    Preprint arXiv:1201.5117
    (Project P8)
  • M. W. Haverkort, M. Zwierzycki, O. K. Andersen
    Multiplet ligand-field theory using Wannier orbitals
    Preprint arXiv:1111.4940
    (Project P6)
  • H. Lee, K. Foyevtsova, J. Ferber, M. Aichhorn, H. O. Jeschke, R. Valentí
    Benchmarking a dynamical cluster approximation within an augmented plane-wave framework: the example of SrVO3
    Preprint arXiv:1111.0890
    (Project P5)
  • P. E. Bloechl, C. F. J. Walther, and T. Pruschke
    Is reduced-density-matrix functional theory a suitable vehicle to import explicit correlations into density-functional calculations?
    Preprint arXiv:1107.4780
    (Project P9)
  • L. Boehnke and F. Lechermann
    Lattice spin and charge susceptibilities for NaxCoO2 including vertex contributions
    Preprint arXiv:1012.5943
    (Project P1)
  • 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
    Preprint arXiv:1010.5086
    (Project P3)
  • 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)
  • 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)
  • 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)
  • 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)
  • D. Vollhardt
    Dynamical mean-field theory for correlated electrons
    Ann. Phys. (Berlin) 524, 1 (2012) [PDF]
    (Project P2)
  • 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. 203-236
    [Preprint arXiv:1109.4833]
    (Project P2)
  • 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)
  • 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)
  • 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)
    (Project P6)
  • 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)
    (Project P6)
  • 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)
    (Project P6)
  • 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)
  • 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)
  • J. Kuneš and V.I. Anisimov
    Various scenarios of metal-insulator transition in strongly correlated materials
    Ann. Phys. 523, 682 (2011)
    (Project P2)
  • O. Sipr, 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)
  • 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)
  • 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)
  • 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)
  • J. Minár
    Correlation effects in transition metals and their alloys studied using the fully self-consistent KKR-based LSDA + DMFT scheme
    J. Phys.: Condens. Matter 23, 253201 (2011)
    (Project P3)
  • 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)
  • 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)
  • 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)
  • M. Kronseder, J. Minar, 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)
  • 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)
  • 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)
  • P. Hansmann, A. Toschi, Xiaoping 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)
  • 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]
    (Project P3, P1)

 


Guest speakers at Projects of the Research Unit

  • 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
    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

  • Annual 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
  • Annual 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