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Title: Energy benchmarks for water clusters and ice structures from an embedded many-body expansion

Abstract

In this paper, we show how an embedded many-body expansion (EMBE) can be used to calculate accurate ab initio energies of water clusters and ice structures using wavefunction-based methods. We use the EMBE described recently by Bygrave et al. [J. Chem. Phys. 137, 164102 (2012)], in which the terms in the expansion are obtained from calculations on monomers, dimers, etc., acted on by an approximate representation of the embedding field due to all other molecules in the system, this field being a sum of Coulomb and exchange-repulsion fields. Our strategy is to separate the total energy of the system into Hartree-Fock and correlation parts, using the EMBE only for the correlation energy, with the Hartree-Fock energy calculated using standard molecular quantum chemistry for clusters and plane-wave methods for crystals. Our tests on a range of different water clusters up to the 16-mer show that for the second-order Møller-Plesset (MP2) method the EMBE truncated at 2-body level reproduces to better than 0.1 mEh/monomer the correlation energy from standard methods. The use of EMBE for computing coupled-cluster energies of clusters is also discussed. For the ice structures Ih, II, and VIII, we find that MP2 energies near the complete basis-set limit reproducemore » very well the experimental values of the absolute and relative binding energies, but that the use of coupled-cluster methods for many-body correlation (non-additive dispersion) is essential for a full description. Possible future applications of the EMBE approach are suggested.« less

Authors:
 [1];  [1];  [2];  [3];  [3]
+ Show Author Affiliations
  1. Univ. College London, Bloomsbury (United Kingdom)
  2. Univ. of Bristol (United Kingdom); Univ. of Southampton (United Kingdom)
  3. Univ. of Bristol (United Kingdom)
Publication Date:
Research Org.:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1565010
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 139; Journal Issue: 11; 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; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS

Citation Formats

Gillan, M. J., Alfè, D., Bygrave, P. J., Taylor, C. R., and Manby, F. R. Energy benchmarks for water clusters and ice structures from an embedded many-body expansion. United States: N. p., 2013. Web. doi:10.1063/1.4820906.
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Gillan, M. J., Alfè, D., Bygrave, P. J., Taylor, C. R., & Manby, F. R. Energy benchmarks for water clusters and ice structures from an embedded many-body expansion. United States. https://doi.org/10.1063/1.4820906
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Gillan, M. J., Alfè, D., Bygrave, P. J., Taylor, C. R., and Manby, F. R. Mon . "Energy benchmarks for water clusters and ice structures from an embedded many-body expansion". United States. https://doi.org/10.1063/1.4820906. https://www.osti.gov/servlets/purl/1565010.
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@article{osti_1565010,
title = {Energy benchmarks for water clusters and ice structures from an embedded many-body expansion},
author = {Gillan, M. J. and Alfè, D. and Bygrave, P. J. and Taylor, C. R. and Manby, F. R.},
abstractNote = {In this paper, we show how an embedded many-body expansion (EMBE) can be used to calculate accurate ab initio energies of water clusters and ice structures using wavefunction-based methods. We use the EMBE described recently by Bygrave et al. [J. Chem. Phys. 137, 164102 (2012)], in which the terms in the expansion are obtained from calculations on monomers, dimers, etc., acted on by an approximate representation of the embedding field due to all other molecules in the system, this field being a sum of Coulomb and exchange-repulsion fields. Our strategy is to separate the total energy of the system into Hartree-Fock and correlation parts, using the EMBE only for the correlation energy, with the Hartree-Fock energy calculated using standard molecular quantum chemistry for clusters and plane-wave methods for crystals. Our tests on a range of different water clusters up to the 16-mer show that for the second-order Møller-Plesset (MP2) method the EMBE truncated at 2-body level reproduces to better than 0.1 mEh/monomer the correlation energy from standard methods. The use of EMBE for computing coupled-cluster energies of clusters is also discussed. For the ice structures Ih, II, and VIII, we find that MP2 energies near the complete basis-set limit reproduce very well the experimental values of the absolute and relative binding energies, but that the use of coupled-cluster methods for many-body correlation (non-additive dispersion) is essential for a full description. Possible future applications of the EMBE approach are suggested.},
doi = {10.1063/1.4820906},
journal = {Journal of Chemical Physics},
number = 11,
volume = 139,
place = {United States},
year = {Mon Sep 16 00:00:00 EDT 2013},
month = {Mon Sep 16 00:00:00 EDT 2013}
}
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https://doi.org/10.1063/1.4820906
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Figures / Tables:

FIG. 1 FIG. 1: The four isomers of the H2O hexamer whose binding energies we compute using MP2 and CCSD(T): (a) prism; (b) cage; (c) book; (d) ring. Red and grey spheres represent O and H atoms, with connecting lines showing hydrogen bonds.
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    journal, August 2016

    Probing the structural and dynamical properties of liquid water with models including non-local electron correlation
    text, January 2015

    • Del Ben, Mauro; Hutter, Jürg; VandeVondele, Joost
    • American Institute of Physics
    • DOI: 10.5167/uzh-114313

    FDE-vdW: A van der Waals Inclusive Subsystem Density-Functional Theory
    text, January 2014

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