Applications of DFT plus DMFT in Materials Science

被引：52

作者：

Paul, Arpita ^{[1
]}

Birol, Turan ^{[1
]}

机构：

[1] Univ Minnesota, Dept Chem Engn & Mat Sci, Minneapolis, MN 55455 USA

来源：

ANNUAL REVIEW OF MATERIALS RESEARCH, VOL 49 | 2019年 / 49卷

关键词：

first-principles calculations; density functional theory; dynamical mean field theory; correlated materials; MEAN-FIELD THEORY; ELECTRONIC-STRUCTURE CALCULATIONS; HUBBARD-MODEL; MOTT TRANSITION; BAND THEORY; STABILITY; EXCHANGE; SPECTRA; ENERGY; IRON;

D O I：

10.1146/annurev-matsci-070218-121825

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

First-principles methods can provide insight into materials that is otherwise impossible to acquire. Density functional theory (DFT) has been the first-principles method of choice for numerous applications, but it falls short of predicting the properties of correlated materials. First-principles DFT + dynamical mean field theory (DMFT) is a powerful tool that can address these shortcomings of DFT when applied to correlated metals. In this brief review, which is aimed at nonexperts, we review the basics and some applications of DFT + DMFT.

引用

页码：31 / 52

页数：22

共 130 条

[81] Structural relaxation due to electronic correlations in the paramagnetic insulator KCuF3 [J].

Leonov, I. ;

Binggeli, N. ;

Korotin, Dm. ;

Anisimov, V. I. ;

Stojic, N. ;

Vollhardt, D. .

PHYSICAL REVIEW LETTERS, 2008, 101 (09)

[82] Ab initio study of the anharmonic lattice dynamics of iron at the γ-δ phase transition [J].

Lian, Chao-Sheng ;

Wang, Jian-Tao ;

Chen, Changfeng .

PHYSICAL REVIEW B, 2015, 92 (18)

[83] Finite-temperature magnetism of transition metals:: An ab initio dynamical mean-field theory -: art. no. 067205 [J].

Lichtenstein, AI ;

Katsnelson, MI ;

Kotliar, G .

PHYSICAL REVIEW LETTERS, 2001, 87 (06) :67205-1

[84] ABSENCE OF MOTT TRANSITION IN AN EXACT SOLUTION OF SHORT-RANGE 1-BAND MODEL IN 1 DIMENSION [J].

LIEB, EH ;

WU, FY .

PHYSICAL REVIEW LETTERS, 1968, 20 (25) :1445-+

[85] DENSITY-FUNCTIONAL THEORY AND STRONG-INTERACTIONS - ORBITAL ORDERING IN MOTT-HUBBARD INSULATORS [J].

LIECHTENSTEIN, AI ;

ANISIMOV, VI ;

ZAANEN, J .

PHYSICAL REVIEW B, 1995, 52 (08) :R5467-R5470

[86] Dynamical stability of body center cubic iron at the Earth's core conditions [J].

Luo, Wei ;

Johansson, Borje ;

Eriksson, Olle ;

Arapan, Sergiu ;

Souvatzis, Petros ;

Katsnelson, Mikhail I. ;

Ahuja, Rajeev .

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2010, 107 (22) :9962-9964

[87]

Martin R M., 2020, Electronic Structure: Basic Theory and Practical Methods, V2nd ed

[88]

Martin R. M., 2016, Interacting Electrons: Theory and Computational Approaches

[89] Maximally localized Wannier functions: Theory and applications [J].

Marzari, Nicola ;

Mostofi, Arash A. ;

Yates, Jonathan R. ;

Souza, Ivo ;

Vanderbilt, David .

REVIEWS OF MODERN PHYSICS, 2012, 84 (04) :1419-1475

[90] CORRELATED LATTICE FERMIONS IN D=INFINITY DIMENSIONS [J].

METZNER, W ;

VOLLHARDT, D .

PHYSICAL REVIEW LETTERS, 1989, 62 (03) :324-327

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