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

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外文摘要：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.

外文关键词：

dynamical mean field theorydensity functional theorystrongly correlated electrons

作者：

瞿鑫、许鹏、刘志勇、王金涛、王飞、黄威、李忠星、徐卫昌、任新国

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作者单位：

Qingzhou High Technology Institute,Weifang 262500,China

Rocket Force University of Engineering,Xi'an 710025,China

Beijing Research Institute of High Technology,Beijing 100077,China

Institute of Physics,Chinese Academy of Sciences,Beijing 100190,China

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出版年：

2024

DOI：

10.1088/1674-1056/ad6558

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

年,卷(期)：2024.33(10)