Publication Date

5-15-2020

Department

Ames Laboratory; Physics and Astronomy

Campus Units

Ames Laboratory, Physics and Astronomy

OSTI ID+

1630917

Report Number

IS-J 10198

DOI

10.1103/PhysRevB.101.205122

Journal Title

Physical Review B

Volume Number

101

Issue Number

20

First Page

205122

Abstract

We introduce Gutzwiller conjugate gradient minimization (GCGM) theory, an ab initio quantum many-body theory for computing the ground-state properties of infinite systems. GCGM uses the Gutzwiller wave function but does not use the commonly adopted Gutzwiller approximation (GA), which is a major source of inaccuracy. Instead, the theory uses an approximation that is based on the occupation probability of the on-site configurations, rather than approximations that decouple the site-site correlations as used in the GA. We test the theory in the one-dimensional and two-dimensional Hubbard models at various electron densities and find that GCGM reproduces energies and double occupancies in reasonable agreement with benchmark data at a very small computational cost.

DOE Contract Number(s)

AC02-07CH11358

Language

en

Department of Energy Subject Categories

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Publisher

Iowa State University Digital Repository, Ames IA (United States)

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