Systematic comparison and cross-validation of fixed-node diffusion Monte Carlo and phaseless auxiliary-field quantum Monte Carlo in solids-Reference-Cited by-同舟云学术

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Systematic comparison and cross-validation of fixed-node diffusion Monte Carlo and phaseless auxiliary-field quantum Monte Carlo in solids

Published:2020-10-07 Issue:16 Volume:102 Page:
ISSN:2469-9950
Container-title:Physical Review B
language:en
Short-container-title:Phys. Rev. B

Author:

Malone Fionn D.^ORCID,Benali Anouar,Morales Miguel A.,Caffarel Michel,Kent Paul R. C.^ORCID,Shulenburger Luke

Funder

Oak Ridge National Laboratory

U.S. Department of Energy

Agence Nationale de la Recherche

Office of Science

National Nuclear Security Administration

Lawrence Livermore National Laboratory

Sandia National Laboratories

Centre National de la Recherche Scientifique

Publisher

American Physical Society (APS)

Link

http://harvest.aps.org/v2/journals/articles/10.1103/PhysRevB.102.161104/fulltext

Reference89 articles.

1. Toward a predictive theory of correlated materials

2. Inhomogeneous Electron Gas

3. Self-Consistent Equations Including Exchange and Correlation Effects

4. Density functional theory is straying from the path toward the exact functional

5. Challenges in Modeling Materials Properties Without Experimental Input

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1. Systematic Improvement of Quantum Monte Carlo Calculations in Transition Metal Oxides: sCI-Driven Wavefunction Optimization for Reliable Band Gap Prediction;Journal of Chemical Theory and Computation;2024-08-30

2. Beyond Single-Reference Fixed-Node Approximation in Ab Initio Diffusion Monte Carlo Using Antisymmetrized Geminal Power Applied to Systems with Hundreds of Electrons;Journal of Chemical Theory and Computation;2024-05-24

3. Industrial Carbon Footprint (ICF) Calculation Approach Based on Bayesian Cross-Validation Improved Cyclic Stacking;Sustainability;2023-09-28

4. Phaseless auxiliary field quantum Monte Carlo with projector-augmented wave method for solids;The Journal of Chemical Physics;2023-07-26

5. Toward an accurate equation of state and B1-B2 phase boundary for magnesium oxide up to terapascal pressures and electron-volt temperatures;Physical Review B;2023-06-29

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