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- W2538452019 abstract "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." @default.
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- W2538452019 date "2017-04-04" @default.
- W2538452019 modified "2023-10-17" @default.
- W2538452019 title "Auxiliary-field quantum Monte Carlo calculations with multiple-projector pseudopotentials" @default.
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- W2538452019 doi "https://doi.org/10.1103/physrevb.95.165103" @default.
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