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

Journal Article · · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory
 [1];  [2];  [3]
  1. Univ. of Illinois at Urbana-Champaign, IL (United States); Quantum Simulation Technologies, Inc., Cambridge, MA (United States); University of Illinois at Urbana-Champaign
  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)
+ Show Author Affiliations
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.
Research Organization:
Univ. of Illinois at Urbana-Champaign, IL (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division
Grant/Contract Number:
SC0006028
OSTI ID:
1818888
Journal Information:
Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Journal Name: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory Journal Issue: 33 Vol. 125; ISSN 1089-5639
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English

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Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Basis sets
Chemical calculations
Hydrocarbons
Interaction energies
Many-body perturbation theory
Monte Carlo integration
Noncovalent interaction
Oligomers
Quantum Monte Carlo
van der Waals forces