Charge self-consistent dynamical mean field theory calculations in combination with linear combination of numerical atomic orbitals framework based density functional theory

瞿鑫 ¹许鹏 ²刘志勇 ³王金涛 ²王飞 ²黄威 ¹李忠星 ¹徐卫昌 ¹任新国⁴

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作者信息

1. Qingzhou High Technology Institute,Weifang 262500,China
2. Rocket Force University of Engineering,Xi'an 710025,China
3. Beijing Research Institute of High Technology,Beijing 100077,China
4. Institute of Physics,Chinese Academy of Sciences,Beijing 100190,China
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Abstract

We present a formalism of charge self-consistent dynamical mean field theory(DMFT)in combination with density functional theory(DFT)within the linear combination of numerical atomic orbitals(LCNAO)framework.We imple-mented the charge self-consistent DFT+DMFT formalism by interfacing a full-potential all-electron DFT code with three hybridization expansion-based continuous-time quantum Monte Carlo impurity solvers.The benchmarks on several 3d,4f and 5f strongly correlated electron systems validated our formalism and implementation.Furthermore,within the LCANO framework,our formalism is general and the code architecture is extensible,so it can work as a bridge merging different LCNAO DFT packages and impurity solvers to do charge self-consistent DFT+DMFT calculations.

Key words

dynamical mean field theory/density functional theory/strongly correlated electrons

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出版年

2024

中国物理B(英文版)

中国物理学会和中国科学院物理研究所

中国物理B(英文版)

CSTPCDEI

影响因子：0.995

ISSN：1674-1056

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