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Title: Making many-body interactions nearly pairwise additive: The polarized many-body expansion approach

Abstract

The Many-Body Expansion (MBE) is a useful tool to simulate condensed phase chemical systems, often avoiding the steep computational cost of usual electronic structure methods. However, it often requires higher than 2-body terms to achieve quantitative accuracy. In this work, we propose the Polarized MBE (PolBE) method where each MBE energy contribution is treated as an embedding problem. In each energy term, a smaller fragment is embedded into a larger, polarized environment and only a small region is treated at the high-level of theory using embedded mean-field theory. The role of polarized environment was found to be crucial in providing quantitative accuracy at the 2-body level. PolBE accurately predicts noncovalent interaction energies for a number of systems, including CO2, water, and hydrated ion clusters, with a variety of interaction mechanisms, from weak dispersion to strong electrostatics considered in this work. We further demonstrate that the PolBE interaction energy is predominantly pairwise unlike the usual vacuum MBE that requires higher-order terms to achieve similar accuracy. We numerically show that PolBE often performs better than other widely used embedded MBE methods such as the electrostatically embedded MBE. Finally,owing to the lack of expensive diagonalization of Fock matrices and its embarrassingly parallel nature,more » PolBE is a promising way to access condensed phase systems with hybrid density functionals that are difficult to treat with currently available methods.« less

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]
  1. Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC); National Science Foundation (NSF); Multidisciplinary University Research Initiative (MURI)
OSTI Identifier:
1604708
Grant/Contract Number:  
AC02-05CH11231; W911 NF-14-1-0359
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 151; 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

Citation Formats

Veccham, Srimukh Prasad, Lee, Joonho, and Head-Gordon, Martin. Making many-body interactions nearly pairwise additive: The polarized many-body expansion approach. United States: N. p., 2019. Web. https://doi.org/10.1063/1.5125802.
Veccham, Srimukh Prasad, Lee, Joonho, & Head-Gordon, Martin. Making many-body interactions nearly pairwise additive: The polarized many-body expansion approach. United States. https://doi.org/10.1063/1.5125802
Veccham, Srimukh Prasad, Lee, Joonho, and Head-Gordon, Martin. Mon . "Making many-body interactions nearly pairwise additive: The polarized many-body expansion approach". United States. https://doi.org/10.1063/1.5125802. https://www.osti.gov/servlets/purl/1604708.
@article{osti_1604708,
title = {Making many-body interactions nearly pairwise additive: The polarized many-body expansion approach},
author = {Veccham, Srimukh Prasad and Lee, Joonho and Head-Gordon, Martin},
abstractNote = {The Many-Body Expansion (MBE) is a useful tool to simulate condensed phase chemical systems, often avoiding the steep computational cost of usual electronic structure methods. However, it often requires higher than 2-body terms to achieve quantitative accuracy. In this work, we propose the Polarized MBE (PolBE) method where each MBE energy contribution is treated as an embedding problem. In each energy term, a smaller fragment is embedded into a larger, polarized environment and only a small region is treated at the high-level of theory using embedded mean-field theory. The role of polarized environment was found to be crucial in providing quantitative accuracy at the 2-body level. PolBE accurately predicts noncovalent interaction energies for a number of systems, including CO2, water, and hydrated ion clusters, with a variety of interaction mechanisms, from weak dispersion to strong electrostatics considered in this work. We further demonstrate that the PolBE interaction energy is predominantly pairwise unlike the usual vacuum MBE that requires higher-order terms to achieve similar accuracy. We numerically show that PolBE often performs better than other widely used embedded MBE methods such as the electrostatically embedded MBE. Finally,owing to the lack of expensive diagonalization of Fock matrices and its embarrassingly parallel nature, PolBE is a promising way to access condensed phase systems with hybrid density functionals that are difficult to treat with currently available methods.},
doi = {10.1063/1.5125802},
journal = {Journal of Chemical Physics},
number = 19,
volume = 151,
place = {United States},
year = {2019},
month = {11}
}

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