ComDMFT v.2.0: Fully self-consistent ab initio GW plus EDMFT for the electronic structure of correlated quantum materials

被引：0

作者：

Kang, Byungkyun ^{[1
,2
]}

Semon, Patrick ^{[1
]}

Melnick, Corey ^{[1
]}

Han, Mancheon ^{[4
]}

Mo, Seongjun ^{[4
,5
]}

Lee, Hoonkyung

Kotliar, Gabriel ^{[1
,3
]}

Choi, Sangkook ^{[1
,4
]}

机构：

[1] Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA

[2] Univ Delaware, Coll Arts & Sci, Newark, DE 19716 USA

[3] Rutgers State Univ, Dept Phys & Astron, New Brunswick, NJ 08854 USA

[4] Korea Inst Adv Study, Sch Computat Sci, Seoul 02455, South Korea

[5] Konkuk Univ, Dept Phys, Seoul 05029, South Korea

来源：

COMPUTER PHYSICS COMMUNICATIONS | 2025年 / 308卷

关键词：

Correlated quantum materials; First-principles; Dynamical mean-field theory; GW approximation; Electronic structure; HUBBARD-MODEL; BAND-GAPS; SYSTEMS; TRANSITION; SEMICONDUCTORS; FERMIONS; ENERGY; INSULATORS; LATTICE; STATES;

D O I：

10.1016/j.cpc.2024.109447

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

ComDMFT is a parallel computational package designed to study the electronic structure of correlated quantum materials from first principles. Our approach is based on the combination of first-principles methods and dynamical mean field theories. In version 2.0, we implemented fully-diagrammatic GW+EDMFT from first-principles self- consistently. In this approach, correlated electrons are treated within full GW+EDMFT and the rest are treated within full-GW, seamlessly. This implementation enables the electronic structure calculation of quantum materials with weak, intermediate, and strong electron correlation without prior knowledge of the degree of electron correlation.

引用

页数：16

共 3 条

[1] Electronic structure of representative band-gap materials by all-electron quasiparticle self-consistent GW calculations
Salas-Illanes, Nora
Nabok, Dmitrii
Draxl, Claudia
PHYSICAL REVIEW B, 2022, 106 (04)
[2] Maximally localized Wannier functions in LaMnO3 within PBE plus U, hybrid functionals and partially self-consistent GW: an efficient route to construct ab initio tight-binding parameters for eg perovskites
Franchini, C.
Kovacik, R.
Marsman, M.
Murthy, S. Sathyanarayana
He, J.
Ederer, C.
Kresse, G.
JOURNAL OF PHYSICS-CONDENSED MATTER, 2012, 24 (23)
[3] Electronic properties of cubic TaCxN1-x: A comparative study using self-consistent cluster and ab initio band-structure calculations and X-ray spectroscopy
Lavrentyev, A. A.
Gabrelian, B. V.
Vorzhev, V. B.
Nikiforov, I. Ya.
Khyzhun, O. Yu.
JOURNAL OF ALLOYS AND COMPOUNDS, 2009, 472 (1-2) : 104 - 111

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