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Fast Estimation of Møller–Plesset Correlation Energies Based on Atomic Contributions


Han, Ruocheng; Luber, Sandra (2021). Fast Estimation of Møller–Plesset Correlation Energies Based on Atomic Contributions. Journal of Physical Chemistry Letters, 12(22):5324-5331.

Abstract

Dynamic correlation plays an important role in the accurate calculation of chemical compounds such as the description of equilibrium structures in chemical systems. A model for the fast estimation of dynamic correlation energy is introduced in this work. This model is based on the idea of decomposition of the contribution of dynamic correlation energy calculated by nth order Møller–Plesset perturbation (MPn) theory with respect to atomic regions. Multiple levels of theory, including MP2, MP2.5, and MP4, are used as the reference, and the corresponding correlation energy densities are calculated. The proposed model is concise, fast, and promising for practical use, such as the prediction of reaction energies. It can also work as a baseline model or pretrained model for follow-up studies of machine learning.

Abstract

Dynamic correlation plays an important role in the accurate calculation of chemical compounds such as the description of equilibrium structures in chemical systems. A model for the fast estimation of dynamic correlation energy is introduced in this work. This model is based on the idea of decomposition of the contribution of dynamic correlation energy calculated by nth order Møller–Plesset perturbation (MPn) theory with respect to atomic regions. Multiple levels of theory, including MP2, MP2.5, and MP4, are used as the reference, and the corresponding correlation energy densities are calculated. The proposed model is concise, fast, and promising for practical use, such as the prediction of reaction energies. It can also work as a baseline model or pretrained model for follow-up studies of machine learning.

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Scopus Subject Areas:Physical Sciences > General Materials Science
Physical Sciences > Physical and Theoretical Chemistry
Uncontrolled Keywords:General Materials Science, Physical and Theoretical Chemistry
Language:English
Date:10 June 2021
Deposited On:11 Oct 2021 13:40
Last Modified:12 Oct 2021 20:00
Publisher:American Chemical Society (ACS)
ISSN:1948-7185
OA Status:Closed
Publisher DOI:https://doi.org/10.1021/acs.jpclett.1c00900
Project Information:
  • : FunderSNSF
  • : Grant IDPP00P2_170667
  • : Project TitleIn Silico Investigation and Design of Bio-inspired Catalysts for Water Splitting

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Embargo till: 2022-06-01