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

Ye, Zhuo; Yao, Yong-Xin; Zhao, Xin; Wang, Cai-Zhuang; Ho, Kai-Ming

doi:10.1088/1361-648X/ab2032

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

Journal Article · 02 June 2019 · Journal of Physics. Condensed Matter

DOI: https://doi.org/10.1088/1361-648X/ab2032 · OSTI ID:1514875

^[1]; Yao, Yong-Xin ^[2];

^[3];

^[2]; Ho, Kai-Ming ^[3]

Ames Lab., Ames, IA (United States)
Ames Lab. and Iowa State Univ., Ames, IA (United States)
Iowa State Univ., Ames, IA (United States)

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.

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Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1514875

Report Number(s):: IS-J--9939

Journal Information:: Journal of Physics. Condensed Matter, Journal Name: Journal of Physics. Condensed Matter Journal Issue: 33 Vol. 31; ISSN 0953-8984

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

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