Ab initio electronic density in solids by many-body plane-wave auxiliary-field quantum Monte Carlo calculations

Chen, Siyuan; Motta, Mario; Ma, Fengjie; Zhang, Shiwei

doi:10.1103/physrevb.103.075138

Ab initio electronic density in solids by many-body plane-wave auxiliary-field quantum Monte Carlo calculations

Journal Article · Mon Feb 22 00:00:00 EST 2021 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.103.075138· OSTI ID:1850737

Chen, Siyuan ^[1]; Motta, Mario ^[2]; Ma, Fengjie ^[3]; Zhang, Shiwei ^[2]

College of William and Mary, Williamsburg, VA (United States); OSTI
College of William and Mary, Williamsburg, VA (United States)
Beijing Normal University (China)

We present accurate many-body results of the electronic densities in several solid materials, including Si, NaCl, and Cu. These results are obtained using the ab initio auxiliary-field quantum Monte Carlo (AFQMC) method working in a plane-wave basis with norm-conserving, multiple-projector pseudopotentials. AFQMC has been shown to be an excellent many-body total energy method. Computation of observables and correlation functions other than the ground-state energy requires back-propagation, whose adaption and implementation in the plane-wave basis AFQMC framework are discussed in the present paper. This development allows us to compute correlation functions, electronic densities, and interatomic forces, paving the way for geometry optimizations and calculations of thermodynamic properties in solids. Finite supercell size effects are considerably more subtle in the many-body framework than in independent-electron calculations. We analyze the convergence of the electronic density, and obtain best estimates for the thermodynamic limit. The densities from several typical density functionals are benchmarked against our near-exact results. The electronic densities we obtained can also be used to help construct improved density functionals.

View Accepted Manuscript (DOE)

Research Organization:: College of William and Mary, Williamsburg, VA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: SC0001303

OSTI ID:: 1850737

Journal Information:: Physical Review. B, Journal Name: Physical Review. B Journal Issue: 7 Vol. 103; ISSN 2469-9950; ISSN PRBMDO

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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