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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 |
| 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 |
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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 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.
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Received: 29 May 2024
Revised: 10 July 2024
Accepted manuscript online: 19 July 2024
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PACS:
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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71.15.-m
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(Methods of electronic structure calculations)
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Corresponding Authors:
Peng Xu, Xinguo Ren
E-mail: xupeng76345@163.com;renxg@iphy.ac.cn
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Cite this article:
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 2024 Chin. Phys. B 33 107106
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