A rotationally invariant approach based on Gutzwiller wave function for correlated electron systems
Abstract
Here, we introduce a rotationally invariant approach combined with the Gutzwiller conjugate gradient minimization method to study correlated electron systems. In the approach, the Gutzwiller projector is parametrized based on the number of electrons occupying the onsite orbitals instead of the onsite configurations. The approach efficiently groups the onsite orbitals according to their symmetry and greatly reduces the computational complexity, which yields a speedup of $$20 \sim 50 \times $$ in the minimal basis energy calculation of dimers. The computationally efficient approach promotes more accurate calculations beyond the minimal basis that is inapplicable in the original approach. A large-basis energy calculation of F2 demonstrates favorable agreements with standard quantum-chemical calculations Bytautas et al (2007 J. Chem. Phys. 127 164317).
- Authors:
-
[1];
[1];
[3];
[2];
[1];
- Ames Lab., and Iowa State Univ., Ames, IA (United States)
- Xiamen Univ. (China)
- Qingdao Univ. (China)
- Publication Date:
- Research Org.:
- Ames Laboratory (AMES), Ames, IA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; National Natural Science Foundation of China (NSFC); Fundamental Research Funds for the Central Universities of China
- OSTI Identifier:
- 1895107
- Report Number(s):
- IS-J-10,914
Journal ID: ISSN 0953-8984; TRN: US2310344
- Grant/Contract Number:
- AC02-07CH11358; 11874307; 12147138; 21773132; 20720210023
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Physics. Condensed Matter
- Additional Journal Information:
- Journal Volume: 34; Journal Issue: 49; Journal ID: ISSN 0953-8984
- Publisher:
- IOP Publishing
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Gutzwiller wave function; potential energy curve; correlated electron systems
Citation Formats
Ye, Zhuo, Zhang, Feng, Fang, Yimei, Zhang, Han, Wu, Shunqing, Lu, Wen-Cai, Yao, Yong-Xin, Wang, Cai-Zhuang, and Ho, Kai-Ming. A rotationally invariant approach based on Gutzwiller wave function for correlated electron systems. United States: N. p., 2022.
Web. doi:10.1088/1361-648x/ac9945.
Ye, Zhuo, Zhang, Feng, Fang, Yimei, Zhang, Han, Wu, Shunqing, Lu, Wen-Cai, Yao, Yong-Xin, Wang, Cai-Zhuang, & Ho, Kai-Ming. A rotationally invariant approach based on Gutzwiller wave function for correlated electron systems. United States. https://doi.org/10.1088/1361-648x/ac9945
Ye, Zhuo, Zhang, Feng, Fang, Yimei, Zhang, Han, Wu, Shunqing, Lu, Wen-Cai, Yao, Yong-Xin, Wang, Cai-Zhuang, and Ho, Kai-Ming. Fri .
"A rotationally invariant approach based on Gutzwiller wave function for correlated electron systems". United States. https://doi.org/10.1088/1361-648x/ac9945. https://www.osti.gov/servlets/purl/1895107.
@article{osti_1895107,
title = {A rotationally invariant approach based on Gutzwiller wave function for correlated electron systems},
author = {Ye, Zhuo and Zhang, Feng and Fang, Yimei and Zhang, Han and Wu, Shunqing and Lu, Wen-Cai and Yao, Yong-Xin and Wang, Cai-Zhuang and Ho, Kai-Ming},
abstractNote = {Here, we introduce a rotationally invariant approach combined with the Gutzwiller conjugate gradient minimization method to study correlated electron systems. In the approach, the Gutzwiller projector is parametrized based on the number of electrons occupying the onsite orbitals instead of the onsite configurations. The approach efficiently groups the onsite orbitals according to their symmetry and greatly reduces the computational complexity, which yields a speedup of $20 \sim 50 \times $ in the minimal basis energy calculation of dimers. The computationally efficient approach promotes more accurate calculations beyond the minimal basis that is inapplicable in the original approach. A large-basis energy calculation of F2 demonstrates favorable agreements with standard quantum-chemical calculations Bytautas et al (2007 J. Chem. Phys. 127 164317).},
doi = {10.1088/1361-648x/ac9945},
journal = {Journal of Physics. Condensed Matter},
number = 49,
volume = 34,
place = {United States},
year = {Fri Oct 21 00:00:00 EDT 2022},
month = {Fri Oct 21 00:00:00 EDT 2022}
}
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