Electronic structure calculation by first principles for strongly correlated electron systems

Masatoshi Imada, Takashi Miyake

Research output: Contribution to journalReview article

72 Citations (Scopus)

Abstract

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.

Original languageEnglish
Article number112001
JournalJournal of the Physical Society of Japan
Volume79
Issue number11
DOIs
Publication statusPublished - 2010 Jan 1
Externally publishedYes

Fingerprint

electronic structure
iron compounds
electrons
energy
conductors
transition metals
methodology
trends
requirements
oxides

Keywords

  • Constrained rpa method
  • Downfolding
  • Effective hamiltonian
  • First-principles calculation
  • Strongly correlated electron system

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Electronic structure calculation by first principles for strongly correlated electron systems. / Imada, Masatoshi; Miyake, Takashi.

In: Journal of the Physical Society of Japan, Vol. 79, No. 11, 112001, 01.01.2010.

Research output: Contribution to journalReview article

@article{05ade3071f5341a884dcda03bfe0071a,
title = "Electronic structure calculation by first principles for strongly correlated electron systems",
abstract = "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.",
keywords = "Constrained rpa method, Downfolding, Effective hamiltonian, First-principles calculation, Strongly correlated electron system",
author = "Masatoshi Imada and Takashi Miyake",
year = "2010",
month = "1",
day = "1",
doi = "10.1143/JPSJ.79.112001",
language = "English",
volume = "79",
journal = "Journal of the Physical Society of Japan",
issn = "0031-9015",
publisher = "Physical Society of Japan",
number = "11",

}

TY - JOUR

T1 - Electronic structure calculation by first principles for strongly correlated electron systems

AU - Imada, Masatoshi

AU - Miyake, Takashi

PY - 2010/1/1

Y1 - 2010/1/1

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

UR - http://www.scopus.com/inward/record.url?scp=84911460571&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84911460571&partnerID=8YFLogxK

U2 - 10.1143/JPSJ.79.112001

DO - 10.1143/JPSJ.79.112001

M3 - Review article

VL - 79

JO - Journal of the Physical Society of Japan

JF - Journal of the Physical Society of Japan

SN - 0031-9015

IS - 11

M1 - 112001

ER -