Effective on-site interaction for dynamical mean-field theory
- Author(s)
- Yusuke Nomura, Merzuk Kaltak, Kazuma Nakamura, Ciro Taranto, Shiro Sakai, Alessandro Toschi, Ryotaro Arita, Karsten Held, Georg Kresse, Masatoshi Imada
- Abstract
A scheme to incorporate nonlocal polarizations into the dynamical mean-field theory (DMFT) and a tailormade way to determine the effective interaction for DMFT are systematically investigated. Applying it to the two-dimensional Hubbard model, we find that nonlocal polarizations induce a nontrivial filling-dependent antiscreening effect for the effective interaction. The present scheme combined with density functional theory offers an ab initio way to derive effective on-site interactions for the impurity problem in DMFT. We apply it to SrVO3 and find that the antiscreening competes with the screening caused by the off-site interaction.
- Organisation(s)
- Computational Materials Physics
- External organisation(s)
- University of Tokyo, Technische Universität Wien
- Journal
- Physical Review B
- Volume
- 86
- No. of pages
- 8
- ISSN
- 1098-0121
- DOI
- https://doi.org/10.1103/PhysRevB.86.085117
- Publication date
- 2012
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103009 Solid state physics, 103015 Condensed matter, 103025 Quantum mechanics, 103036 Theoretical physics
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/5ba267ea-7dca-46af-a717-90071357ad43