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Title: Quantum Monte Carlo benchmarking of large noncovalent complexes in the L7 benchmark set

Abstract

We have used diffusion Monte Carlo (DMC) to perform calculations on the L7 benchmark set. DMC is a stochastic numerical integration scheme in real-space and part of a larger set of quantum Monte Carlo methods. The L7 set was designed to test the ability of electronic structure methods to include dispersive interactions. While the agreement between DMC and quantum-chemical state-of-the-art methods is excellent for some of the structures, there are significant differences in others. In contrast to wavefunction-based quantum chemical methods, DMC is a first-principle many-body method with the many-body wavefunction evolving in real space. It includes explicitly all electron–electron interactions and is relatively insensitive to the size of the basis set.

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]
  1. Argonne National Lab. (ANL), Argonne, IL (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1756243
Alternate Identifier(s):
OSTI ID: 1720185
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 153; Journal Issue: 19; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Electronic structure methods; Basis sets; Chemical physics; Many body problems; Stochastic processes; Slater determinant; Density functional theory; Numerical integration; Monte Carlo methods; Schrodinger equations

Citation Formats

Benali, Anouar, Shin, Hyeondeok, and Heinonen, Olle. Quantum Monte Carlo benchmarking of large noncovalent complexes in the L7 benchmark set. United States: N. p., 2020. Web. https://doi.org/10.1063/5.0026275.
Benali, Anouar, Shin, Hyeondeok, & Heinonen, Olle. Quantum Monte Carlo benchmarking of large noncovalent complexes in the L7 benchmark set. United States. https://doi.org/10.1063/5.0026275
Benali, Anouar, Shin, Hyeondeok, and Heinonen, Olle. Sat . "Quantum Monte Carlo benchmarking of large noncovalent complexes in the L7 benchmark set". United States. https://doi.org/10.1063/5.0026275. https://www.osti.gov/servlets/purl/1756243.
@article{osti_1756243,
title = {Quantum Monte Carlo benchmarking of large noncovalent complexes in the L7 benchmark set},
author = {Benali, Anouar and Shin, Hyeondeok and Heinonen, Olle},
abstractNote = {We have used diffusion Monte Carlo (DMC) to perform calculations on the L7 benchmark set. DMC is a stochastic numerical integration scheme in real-space and part of a larger set of quantum Monte Carlo methods. The L7 set was designed to test the ability of electronic structure methods to include dispersive interactions. While the agreement between DMC and quantum-chemical state-of-the-art methods is excellent for some of the structures, there are significant differences in others. In contrast to wavefunction-based quantum chemical methods, DMC is a first-principle many-body method with the many-body wavefunction evolving in real space. It includes explicitly all electron–electron interactions and is relatively insensitive to the size of the basis set.},
doi = {10.1063/5.0026275},
journal = {Journal of Chemical Physics},
number = 19,
volume = 153,
place = {United States},
year = {2020},
month = {11}
}

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