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Title: On the representation of many-body interactions in water

Journal Article · · Journal of Chemical Physics
DOI:https://doi.org/10.1063/1.4930194· OSTI ID:1286939
 [1];  [2];  [3];  [1];  [1]
  1. Univ. of California, San Diego, CA (United States)
  2. Univ. of California, San Diego, CA (United States). San Diego Supercomputer Center
  3. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
+ Show Author Affiliations

Recent work has shown that the many-body expansion of the interaction energy can be used to develop analytical representations of global potential energy surfaces (PESs) for water. In this study, the role of short- and long-range interactions at different orders is investigated by analyzing water potentials that treat the leading terms of the many-body expansion through implicit (i.e., TTM3-F and TTM4-F PESs) and explicit (i.e., WHBB and MB-pol PESs) representations. It is found that explicit short-range representations of 2-body and 3-body interactions along with a physically correct incorporation of short- and long-range contributions are necessary for an accurate representation of the water interactions from the gas to the condensed phase. Similarly, a complete many-body representation of the dipole moment surface is found to be crucial to reproducing the correct intensities of the infrared spectrum of liquid water.

Research Organization:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Organization:
USDOE
DOE Contract Number:
AC05-00OR22725
OSTI ID:
1286939
Journal Information:
Journal of Chemical Physics, Vol. 143, Issue 10; ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English

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Cited By (26)

Efficient gaussian density formulation of volume and surface areas of macromolecules on graphical processing units journal February 2017
Development of a Flexible-Monomer Two-Body Carbon Dioxide Potential and Its Application to Clusters up to (CO 2 ) 13 journal October 2017
Machine learning prediction of interaction energies in rigid water clusters journal January 2018
Diffusion Monte Carlo studies of MB-pol (H 2 O) 2−6 and (D 2 O) 2−6 clusters: Structures and binding energies journal August 2016
On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice journal November 2016
Mass density fluctuations in quantum and classical descriptions of liquid water journal June 2017
Temperature-dependent vibrational spectra and structure of liquid water from classical and quantum simulations with the MB-pol potential energy function journal December 2017
Relationship between x-ray emission and absorption spectroscopy and the local H-bond environment in water journal April 2018
Isotopic equilibria in aqueous clusters at low temperatures: Insights from the MB-pol many-body potential journal February 2018
Metadynamics for training neural network model chemistries: A competitive assessment journal June 2018
Comparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in representing water interactions through many-body expansions journal June 2018
On the geometric dependence of the molecular dipole polarizability in water: A benchmark study of higher-order electron correlation, basis set incompleteness error, core electron effects, and zero-point vibrational contributions journal November 2018
Understanding the anharmonic vibrational structure of the carbon dioxide dimer journal April 2019
A proposal for the structure of high- and low-density fluctuations in liquid water journal July 2019
From ab initio data to high-dimensional potential energy surfaces: A critical overview and assessment of the development of permutationally invariant polynomial potential energy surfaces for single molecules journal November 2019
Critical role of quantum dynamical effects in the Raman spectroscopy of liquid water journal November 2017
Mass density fluctuations in quantum and classical descriptions of liquid water text January 2017
Critical role of quantum dynamical effects in the Raman spectroscopy of liquid water text January 2018
Comparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in representing water interactions through many-body expansions. text January 2018
Mass Density Fluctuations in Quantum and Classical descriptions of Liquid Water text January 2017
The TensorMol-0.1 Model Chemistry: a Neural Network Augmented with Long-Range Physics preprint January 2017
Metadynamics for Training Neural Network Model Chemistries: a Competitive Assessment text January 2017
Critical role of quantum dynamical effects in the Raman spectroscopy of liquid water text January 2017
Intermolecular rovibrational bound states of H2O H2 dimer from a MultiConfiguration Time Dependent Hartree approach journal January 2019
Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions journal May 2016
The Anisotropy of the Proton Momentum Distribution in Water preprint January 2018

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