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Title: Monte Carlo MP2-F12 for Noncovalent Interactions: The C60 Dimer

Abstract

A scalable stochastic algorithm is presented that can evaluate explicitly correlated (F12) second-order many-body perturbation (MP2) energies of weak, noncovalent, intermolecular interactions. It first transforms the formulas of the MP2 and F12 energy differences into a short sum of high-dimensional integrals of Green’s functions in real space and imaginary time. Furthermore, these integrals are then evaluated by the Monte Carlo method augmented by parallel execution, redundant-walker convergence acceleration, direct-sampling autocorrelation elimination, and control-variate error reduction. By sharing electron-pair walkers across the supermolecule and its subsystems spanned by the joint basis set, the statistical uncertainty is reduced by one to 2 orders of magnitude in the MP2 binding energy corrected for the basis-set incompleteness and superposition errors. The method predicts the MP2-F12/aug-cc-pVDZ binding energy of 19.1 ± 4.0 kcal mol–1 for the C60 dimer at the center distance of 9.748 Å.

Authors:
ORCiD logo [1];  [2]; ORCiD logo [3]
+ Show Author Affiliations
  1. Univ. of Illinois at Urbana-Champaign, IL (United States); Quantum Simulation Technologies, Inc., Cambridge, MA (United States)
  2. Univ. of Illinois at Urbana-Champaign, IL (United States); Helium Development, LLC., Port Orchard, WA (United States)
  3. Univ. of Illinois at Urbana-Champaign, IL (United States)
Publication Date:
Research Org.:
Univ. of Illinois at Urbana-Champaign, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division
OSTI Identifier:
1818888
Grant/Contract Number:  
SC0006028
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory
Additional Journal Information:
Journal Volume: 125; Journal Issue: 33; Journal ID: ISSN 1089-5639
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Noncovalent interaction; van der Waals forces; Monte Carlo integration; Many-body perturbation theory; Quantum Monte Carlo; Hydrocarbons; Oligomers; Interaction energies; Basis sets; Chemical calculations

Citation Formats

Doran, Alexander E., Qiu, David L., and Hirata, So. Monte Carlo MP2-F12 for Noncovalent Interactions: The C60 Dimer. United States: N. p., 2021. Web. doi:10.1021/acs.jpca.1c05021.
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Doran, Alexander E., Qiu, David L., & Hirata, So. Monte Carlo MP2-F12 for Noncovalent Interactions: The C60 Dimer. United States. https://doi.org/10.1021/acs.jpca.1c05021
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Doran, Alexander E., Qiu, David L., and Hirata, So. Tue . "Monte Carlo MP2-F12 for Noncovalent Interactions: The C60 Dimer". United States. https://doi.org/10.1021/acs.jpca.1c05021. https://www.osti.gov/servlets/purl/1818888.
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@article{osti_1818888,
title = {Monte Carlo MP2-F12 for Noncovalent Interactions: The C60 Dimer},
author = {Doran, Alexander E. and Qiu, David L. and Hirata, So},
abstractNote = {A scalable stochastic algorithm is presented that can evaluate explicitly correlated (F12) second-order many-body perturbation (MP2) energies of weak, noncovalent, intermolecular interactions. It first transforms the formulas of the MP2 and F12 energy differences into a short sum of high-dimensional integrals of Green’s functions in real space and imaginary time. Furthermore, these integrals are then evaluated by the Monte Carlo method augmented by parallel execution, redundant-walker convergence acceleration, direct-sampling autocorrelation elimination, and control-variate error reduction. By sharing electron-pair walkers across the supermolecule and its subsystems spanned by the joint basis set, the statistical uncertainty is reduced by one to 2 orders of magnitude in the MP2 binding energy corrected for the basis-set incompleteness and superposition errors. The method predicts the MP2-F12/aug-cc-pVDZ binding energy of 19.1 ± 4.0 kcal mol–1 for the C60 dimer at the center distance of 9.748 Å.},
doi = {10.1021/acs.jpca.1c05021},
journal = {Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory},
number = 33,
volume = 125,
place = {United States},
year = {Tue Aug 17 00:00:00 EDT 2021},
month = {Tue Aug 17 00:00:00 EDT 2021}
}
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https://doi.org/10.1021/acs.jpca.1c05021
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