Electronic Structure Calculation by First Principles for Strongly Correlated Electron Systems

Details Electronic Structure Calculation by First Principles for Strongly Correlated Electron Systems Electronic Structure Calculation by First Principles for Strongly Correlated Electron Systems

2010-09-20

arxiv.org/abs/1009.3851v1

J. Phys. Soc. Jpn. 79 (2010) 112001

Physics

Condensed Matter

Strongly Correlated Electrons

44 pages including 38 figures, to appear in J. Phys. Soc. Jpn. as an invited review paper

Scientific paper

10.1143/JPSJ.79.112001

Recent trends of ab initio studies and progress in methodologies for electronic structure calculations of strongly correlated electron systems are discussed. The interest for developing efficient methods is motivated by recent discoveries and characterizations of strongly correlated electron materials and by requirements for understanding mechanisms of intriguing phenomena beyond a single-particle picture. A three-stage scheme is developed as renormalized multi-scale solvers (RMS) utilizing the hierarchical electronic structure in the energy space. It provides us with an ab initio downfolding of the global band structure into low-energy effective models followed by low-energy solvers for the models. The RMS method is illustrated with examples of several materials. In particular, we overview cases such as dynamics of semiconductors, transition metals and its compounds including iron-based superconductors and perovskite oxides, as well as organic conductors of kappa-ET type.

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