TY - JOUR
T1 - Electronic structure calculation by first principles for strongly correlated electron systems
AU - Imada, Masatoshi
AU - Miyake, Takashi
PY - 2010/11
Y1 - 2010/11
N2 - 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 their compounds including iron-based superconductors and perovskite oxides, and organic conductors of κ-ET type.
AB - 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 their compounds including iron-based superconductors and perovskite oxides, and organic conductors of κ-ET type.
KW - Constrained rpa method
KW - Downfolding
KW - Effective hamiltonian
KW - First-principles calculation
KW - Strongly correlated electron system
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U2 - 10.1143/JPSJ.79.112001
DO - 10.1143/JPSJ.79.112001
M3 - Review article
AN - SCOPUS:84911460571
SN - 0031-9015
VL - 79
JO - journal of the physical society of japan
JF - journal of the physical society of japan
IS - 11
M1 - 112001
ER -