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

doi:10.1088/1674-1056/ad6558

中国物理B ›› 2024, Vol. 33 ›› Issue (10): 107106-107106.doi: 10.1088/1674-1056/ad6558

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

Xin Qu(瞿鑫)¹, Peng Xu(许鹏)^2,†, Zhiyong Liu(刘志勇)³, Jintao Wang(王金涛)², Fei Wang(王飞)², Wei Huang(黄威)¹, Zhongxin Li(李忠星)¹, Weichang Xu(徐卫昌)¹, and Xinguo Ren(任新国)^4,‡

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

收稿日期:2024-05-29 修回日期:2024-07-10 接受日期:2024-07-19 发布日期:2024-09-21
通讯作者: Peng Xu, Xinguo Ren E-mail:xupeng76345@163.com;renxg@iphy.ac.cn

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

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

Received:2024-05-29 Revised:2024-07-10 Accepted:2024-07-19 Published:2024-09-21
Contact: Peng Xu, Xinguo Ren E-mail:xupeng76345@163.com;renxg@iphy.ac.cn

摘要/Abstract

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 implemented the charge self-consistent $\rm DFT+DMFT$ 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 $\rm DFT+DMFT$ calculations.

关键词: dynamical mean field theory, density functional theory, strongly correlated electrons

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 implemented the charge self-consistent $\rm DFT+DMFT$ 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 $\rm DFT+DMFT$ calculations.

Key words: dynamical mean field theory, density functional theory, strongly correlated electrons

中图分类号: (Density functional theory, local density approximation, gradient and other corrections)

71.15.Mb

71.15.-m (Methods of electronic structure calculations)

Xin Qu(瞿鑫), Peng Xu(许鹏), Zhiyong Liu(刘志勇), Jintao Wang(王金涛), Fei Wang(王飞), Wei Huang(黄威), Zhongxin Li(李忠星), Weichang Xu(徐卫昌), and Xinguo Ren(任新国). Charge self-consistent dynamical mean field theory calculations in combination with linear combination of numerical atomic orbitals framework based density functional theory[J]. 中国物理B, 2024, 33(10): 107106-107106.

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

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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