Auxiliary-field quantum Monte Carlo calculations with multiple-projector pseudopotentials

Ma, Fengjie; Zhang, Shiwei; Krakauer, Henry

doi:10.1103/physrevb.95.165103

Auxiliary-field quantum Monte Carlo calculations with multiple-projector pseudopotentials

Journal Article · Tue Apr 04 00:00:00 EDT 2017 · Physical Review B

DOI:https://doi.org/10.1103/physrevb.95.165103· OSTI ID:1535898

Ma, Fengjie ^[1]; Zhang, Shiwei ^[2]; Krakauer, Henry ^[2]

College of William and Mary, Williamsburg, VA (United States). Dept. of Physics; DOE/OSTI
College of William and Mary, Williamsburg, VA (United States). Dept. of Physics

We have implemented recently developed multiple-projector pseudopotentials into the plane-wave-based auxiliary-field quantum Monte Carlo (pw-AFQMC) method. Multiple-projector pseudopotentials can yield smaller plane-wave cutoffs while maintaining or improving transferability. This reduces the computational cost of pw-AFQMC, increasing its reach to larger and more complicated systems. We discuss the use of nonlocal pseudopotentials in the separable Kleinman-Bylander form, and the implementation in pw-AFQMC of the multiple-projector optimized norm-conserving pseudopotential ONCVPSP of Hamann. The accuracy of the method is first demonstrated by equation-of-state calculations of the ionic insulator NaCl and more strongly correlated metal Cu. The method is then applied to calibrate the accuracy of density-functional theory (DFT) predictions of the phase stability of recently discovered high temperature and pressure superconducting sulfur hydride systems. We find that DFT results are in good agreement with pw-AFQMC, due to the near cancellation of electron-electron correlation effects between different structures.

View Accepted Manuscript (DOE)

Research Organization:: College of William and Mary, Williamsburg, VA (United States); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725; SC0001303

OSTI ID:: 1535898

Alternate ID(s):: OSTI ID: 1349768

Journal Information:: Physical Review B, Journal Name: Physical Review B Journal Issue: 16 Vol. 95; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Auxiliary-field quantum Monte Carlo calculations with multiple-projector pseudopotentials

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