Computation of forces and stresses in solids: Towards accurate structural optimization with auxiliary-field quantum Monte Carlo

Chen, Siyuan; Zhang, Shiwei

doi:10.1103/physrevb.107.195150

Computation of forces and stresses in solids: Towards accurate structural optimization with auxiliary-field quantum Monte Carlo

Journal Article · Fri May 26 00:00:00 EDT 2023 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.107.195150· OSTI ID:1975221

Chen, Siyuan ^[1]; Zhang, Shiwei ^[2]

College of William and Mary, Williamsburg, VA (United States); College of William and Mary
Flatiron Institute, New York, NY (United States); College of William and Mary, Williamsburg, VA (United States)

The accurate computation of forces and other energy derivatives has been a long-standing challenge for quantum Monte Carlo methods. A number of technical obstacles contribute to this challenge. We discuss how these obstacles can be removed with the auxiliary-field quantum Monte Carlo (AFQMC) approach. AFQMC is a general, high-accuracy, many-body total-energy method for molecules and solids. The implementation of back-propagation for pure estimators allows direct calculation of gradients of the energy via the Hellmann-Feynman theorem. A planewave basis with norm-conserving pseudopotentials is used for the study of periodic bulk materials. Completeness of the planewave basis minimizes the effect of so-called Pulay terms. The ionic pseudopotentials, which can be incorporated in AFQMC in exactly the same manner as in standard independent-electron methods, regulate the force and stress estimators and eliminate any potential divergence of the Monte Carlo variances. The resulting approach allows applications of full geometry optimizations in bulk materials. As a result, it also paves the way for many-body computations of the phonon spectrum in solids.

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:: 1975221

Journal Information:: Physical Review. B, Journal Name: Physical Review. B Journal Issue: 19 Vol. 107; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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