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Title: 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 [How good is the MB-pol many-body potential for water?]

Abstract

The MB-pol many-body potential has recently emerged as an accurate molecular model for water simulations from the gas to the condensed phase. Here, the accuracy of MB-pol is systematically assessed across the three phases of water through extensive comparisons with experimental data and high-level ab initio calculations. Individual many-body contributions to the interaction energies as well as vibrational spectra of water clusters calculated with MB-pol are in excellent agreement with reference data obtained at the coupled cluster level. We investigate several structural, thermodynamic, and dynamical properties of the liquid phase at atmospheric pressure through classical molecular dynamics simulations as a function of temperature. Furthermore, the structural properties of the liquid phase are in nearly quantitative agreement with X-ray diffraction data available over the temperature range from 268 to 368 K. The analysis of other thermodynamic and dynamical quantities emphasizes the importance of explicitly including nuclear quantum effects in the simulations, especially at low temperature, for a physically correct description of the properties of liquid water. Furthermore, both densities and lattice energies of several ice phases are also correctly reproduced by MB-pol. Following a recent study of DFT models for water, a score is assigned to each computed property, which demonstratesmore » the high and, in many respects, unprecedented accuracy of MB-pol in representing all three phases of water.« less

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1];  [1];  [1];  [2];  [3]; ORCiD logo [4];  [1]
  1. Univ. of California, San Diego, CA (United States). Dept. of Chemistry and Biochemistry
  2. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  3. Argonne National Lab. (ANL), Argonne, IL (United States). Leadership Computing Facility
  4. Univ. of California, San Diego, CA (United States). San Diego Supercomputer Center
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1367984
Alternate Identifier(s):
OSTI ID: 1332765
Report Number(s):
LLNL-JRNL-702325
Journal ID: ISSN 0021-9606
Grant/Contract Number:  
AC52-07NA27344; CHE-1453204; AC02-06CH11357; ACI-1053575
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 145; Journal Issue: 19; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 97 MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE

Citation Formats

Reddy, Sandeep K., Straight, Shelby C., Bajaj, Pushp, Huy Pham, C., Riera, Marc, Moberg, Daniel R., Morales, Miguel A., Knight, Chris, Götz, Andreas W., and Paesani, Francesco. 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 [How good is the MB-pol many-body potential for water?]. United States: N. p., 2016. Web. doi:10.1063/1.4967719.
Reddy, Sandeep K., Straight, Shelby C., Bajaj, Pushp, Huy Pham, C., Riera, Marc, Moberg, Daniel R., Morales, Miguel A., Knight, Chris, Götz, Andreas W., & Paesani, Francesco. 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 [How good is the MB-pol many-body potential for water?]. United States. doi:10.1063/1.4967719.
Reddy, Sandeep K., Straight, Shelby C., Bajaj, Pushp, Huy Pham, C., Riera, Marc, Moberg, Daniel R., Morales, Miguel A., Knight, Chris, Götz, Andreas W., and Paesani, Francesco. Thu . "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 [How good is the MB-pol many-body potential for water?]". United States. doi:10.1063/1.4967719. https://www.osti.gov/servlets/purl/1367984.
@article{osti_1367984,
title = {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 [How good is the MB-pol many-body potential for water?]},
author = {Reddy, Sandeep K. and Straight, Shelby C. and Bajaj, Pushp and Huy Pham, C. and Riera, Marc and Moberg, Daniel R. and Morales, Miguel A. and Knight, Chris and Götz, Andreas W. and Paesani, Francesco},
abstractNote = {The MB-pol many-body potential has recently emerged as an accurate molecular model for water simulations from the gas to the condensed phase. Here, the accuracy of MB-pol is systematically assessed across the three phases of water through extensive comparisons with experimental data and high-level ab initio calculations. Individual many-body contributions to the interaction energies as well as vibrational spectra of water clusters calculated with MB-pol are in excellent agreement with reference data obtained at the coupled cluster level. We investigate several structural, thermodynamic, and dynamical properties of the liquid phase at atmospheric pressure through classical molecular dynamics simulations as a function of temperature. Furthermore, the structural properties of the liquid phase are in nearly quantitative agreement with X-ray diffraction data available over the temperature range from 268 to 368 K. The analysis of other thermodynamic and dynamical quantities emphasizes the importance of explicitly including nuclear quantum effects in the simulations, especially at low temperature, for a physically correct description of the properties of liquid water. Furthermore, both densities and lattice energies of several ice phases are also correctly reproduced by MB-pol. Following a recent study of DFT models for water, a score is assigned to each computed property, which demonstrates the high and, in many respects, unprecedented accuracy of MB-pol in representing all three phases of water.},
doi = {10.1063/1.4967719},
journal = {Journal of Chemical Physics},
number = 19,
volume = 145,
place = {United States},
year = {Thu Nov 17 00:00:00 EST 2016},
month = {Thu Nov 17 00:00:00 EST 2016}
}

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Works referenced in this record:

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
journal, October 1970


DL_POLY_2.0: A general-purpose parallel molecular dynamics simulation package
journal, June 1996