Benchmarking the pseudopotential and fixednode approximations in diffusion Monte Carlo calculations of molecules and solids
We performed diffusion Monte Carlo (DMC) calculations of the spectroscopic properties of a large set of molecules, assessing the effect of different approximations. In systems containing elements with large atomic numbers, we show that the errors associated with the use of nonlocal meanfieldbased pseudopotentials in DMC calculations can be significant and may surpass the fixednode error. In conclusion, we suggest practical guidelines for reducing these pseudopotential errors, which allow us to obtain DMCcomputed spectroscopic parameters of molecules and equation of state properties of solids in excellent agreement with experiment.
 Authors:

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 Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
 Sandia National Lab. (SNLNM), Albuquerque, NM (United States)
 Publication Date:
 Report Number(s):
 LLNLJRNL676682
Journal ID: ISSN 24699950; KC0202030; ERKCK03
 Grant/Contract Number:
 AC0500OR22725; AC5207NA27344; AC0494AL85000; LDRD 13 ERD067
 Type:
 Accepted Manuscript
 Journal Name:
 Physical Review B
 Additional Journal Information:
 Journal Volume: 93; Journal Issue: 9; Journal ID: ISSN 24699950
 Publisher:
 American Physical Society (APS)
 Research Org:
 Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
 Sponsoring Org:
 USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC22); USDOE National Nuclear Security Administration (NNSA)
 Country of Publication:
 United States
 Language:
 English
 Subject:
 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 74 ATOMIC AND MOLECULAR PHYSICS; 36 MATERIALS SCIENCE
 OSTI Identifier:
 1261352
 Alternate Identifier(s):
 OSTI ID: 1244158; OSTI ID: 1262188
Nazarov, Roman, Shulenburger, Luke, Morales, Miguel A., and Hood, Randolph Q.. Benchmarking the pseudopotential and fixednode approximations in diffusion Monte Carlo calculations of molecules and solids. United States: N. p.,
Web. doi:10.1103/PhysRevB.93.094111.
Nazarov, Roman, Shulenburger, Luke, Morales, Miguel A., & Hood, Randolph Q.. Benchmarking the pseudopotential and fixednode approximations in diffusion Monte Carlo calculations of molecules and solids. United States. doi:10.1103/PhysRevB.93.094111.
Nazarov, Roman, Shulenburger, Luke, Morales, Miguel A., and Hood, Randolph Q.. 2016.
"Benchmarking the pseudopotential and fixednode approximations in diffusion Monte Carlo calculations of molecules and solids". United States.
doi:10.1103/PhysRevB.93.094111. https://www.osti.gov/servlets/purl/1261352.
@article{osti_1261352,
title = {Benchmarking the pseudopotential and fixednode approximations in diffusion Monte Carlo calculations of molecules and solids},
author = {Nazarov, Roman and Shulenburger, Luke and Morales, Miguel A. and Hood, Randolph Q.},
abstractNote = {We performed diffusion Monte Carlo (DMC) calculations of the spectroscopic properties of a large set of molecules, assessing the effect of different approximations. In systems containing elements with large atomic numbers, we show that the errors associated with the use of nonlocal meanfieldbased pseudopotentials in DMC calculations can be significant and may surpass the fixednode error. In conclusion, we suggest practical guidelines for reducing these pseudopotential errors, which allow us to obtain DMCcomputed spectroscopic parameters of molecules and equation of state properties of solids in excellent agreement with experiment.},
doi = {10.1103/PhysRevB.93.094111},
journal = {Physical Review B},
number = 9,
volume = 93,
place = {United States},
year = {2016},
month = {3}
}