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Title: First-principles calculation of correlated electron materials based on Gutzwiller wave function beyond Gutzwiller approximation

Abstract

We introduce a plan that is under the framework of Gutzwiller wave function but goes beyond the commonly adopted Gutzwiller approximation to improve the accuracy and flexibility in treating the correlation effects. Detailed formalism is described for a dimer which is straightforwardly generalized later to more complicated periodic bulk systems. The accuracy of the approach is shown by evaluating the potential energy curves of spin-singlet N 2 dimer, spin-triplet O 2 dimer, and one-dimensional hydrogen chain. The computational workload of the approach can be easily handled by efficient parallel computing.

Authors:
ORCiD logo [1];  [2]; ORCiD logo [3]; ORCiD logo [2];  [3]
  1. Ames Lab., Ames, IA (United States)
  2. Ames Lab. and Iowa State Univ., Ames, IA (United States)
  3. Iowa State Univ., Ames, IA (United States)
Publication Date:
Research Org.:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
OSTI Identifier:
1514875
Report Number(s):
[IS-J-9939]
[Journal ID: ISSN 0953-8984]
Grant/Contract Number:  
[AC02-07CH11358]
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physics. Condensed Matter
Additional Journal Information:
[ Journal Volume: 31; Journal Issue: 33]; Journal ID: ISSN 0953-8984
Publisher:
IOP Publishing
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; correlated electron systems; Gutzwiller wave function; potential energy curve

Citation Formats

Ye, Zhuo, Yao, Yong-Xin, Zhao, Xin, Wang, Cai-Zhuang, and Ho, Kai-Ming. First-principles calculation of correlated electron materials based on Gutzwiller wave function beyond Gutzwiller approximation. United States: N. p., 2019. Web. doi:10.1088/1361-648X/ab2032.
Ye, Zhuo, Yao, Yong-Xin, Zhao, Xin, Wang, Cai-Zhuang, & Ho, Kai-Ming. First-principles calculation of correlated electron materials based on Gutzwiller wave function beyond Gutzwiller approximation. United States. doi:10.1088/1361-648X/ab2032.
Ye, Zhuo, Yao, Yong-Xin, Zhao, Xin, Wang, Cai-Zhuang, and Ho, Kai-Ming. Mon . "First-principles calculation of correlated electron materials based on Gutzwiller wave function beyond Gutzwiller approximation". United States. doi:10.1088/1361-648X/ab2032.
@article{osti_1514875,
title = {First-principles calculation of correlated electron materials based on Gutzwiller wave function beyond Gutzwiller approximation},
author = {Ye, Zhuo and Yao, Yong-Xin and Zhao, Xin and Wang, Cai-Zhuang and Ho, Kai-Ming},
abstractNote = {We introduce a plan that is under the framework of Gutzwiller wave function but goes beyond the commonly adopted Gutzwiller approximation to improve the accuracy and flexibility in treating the correlation effects. Detailed formalism is described for a dimer which is straightforwardly generalized later to more complicated periodic bulk systems. The accuracy of the approach is shown by evaluating the potential energy curves of spin-singlet N2 dimer, spin-triplet O2 dimer, and one-dimensional hydrogen chain. The computational workload of the approach can be easily handled by efficient parallel computing.},
doi = {10.1088/1361-648X/ab2032},
journal = {Journal of Physics. Condensed Matter},
number = [33],
volume = [31],
place = {United States},
year = {2019},
month = {6}
}

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