Benchmarks and results of the two-band Hubbard model from the Gutzwiller conjugate gradient minimization theory

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

doi:10.1103/physrevb.108.115145

Title: Benchmarks and results of the two-band Hubbard model from the Gutzwiller conjugate gradient minimization theory

Journal Article · 21 September 2023 · Physical Review. B

DOI: https://doi.org/10.1103/physrevb.108.115145 · OSTI ID:2001271

^[1];

^[2]; Yao, Yong-Xin ^[2]; Wang, Cai-Zhuang ^[2]; Ho, Kai-Ming ^[3]

Ames Laboratory (AMES), Ames, IA (United States)
Ames Laboratory (AMES), Ames, IA (United States); Iowa State University, Ames, IA (United States)
Iowa State University, Ames, IA (United States)

Ground-state properties, such as energies and double occupancies, of a one-dimensional two-band Hubbard model are calculated using a first-principles Gutzwiller conjugate gradient minimization theory. The favorable agreement with the results from the density matrix renormalization group theory demonstrates the accuracy of our method. A rotationally invariant approach is further incorporated into the method to greatly reduce the computational complexity with a speedup of approximately 50 times. Moreover, we investigate the Mott transition between a metal and a Mott insulator by evaluating the charge gap. In conclusion, with greatly reduced computational effort, our method reproduces the phase diagram in reasonable agreement with the density matrix renormalization group theory.

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

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

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 2001271

Report Number(s):: IS-J--11,156

Journal Information:: Physical Review. B, Journal Name: Physical Review. B Journal Issue: 11 Vol. 108; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: Benchmarks and results of the two-band Hubbard model from the Gutzwiller conjugate gradient minimization theory

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