MB-Fit: Software infrastructure for data-driven many-body potential energy functions

2021 ◽  
Vol 155 (12) ◽  
pp. 124801
Author(s):  
Ethan F. Bull-Vulpe ◽  
Marc Riera ◽  
Andreas W. Götz ◽  
Francesco Paesani
Keyword(s):  
Potential Energy ◽  
Data Driven ◽  
Many Body ◽  
Software Infrastructure ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Body Potential

Empirical many-body potential energy functions for iron

1993 ◽  
Vol 97 (46) ◽  
pp. 12073-12082 ◽  
Author(s):  
Fei Gao ◽  
Roy L. Johnston ◽  
John N. Murrell
Keyword(s):  
Potential Energy ◽  
Many Body ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Body Potential

scholarly journals Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions

2016 ◽  
Vol 116 (13) ◽  
pp. 7501-7528 ◽  
Author(s):  
Gerardo Andrés Cisneros ◽  
Kjartan Thor Wikfeldt ◽  
Lars Ojamäe ◽  
Jibao Lu ◽  
Yao Xu ◽  
...  
Keyword(s):  
Potential Energy ◽  
Molecular Interactions ◽  
Many Body ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Body Potential

Data-Driven Many-Body Models with Chemical Accuracy for CH4/H2O Mixtures

2020 ◽  
Author(s):  
Marc Riera ◽  
Alan Hirales ◽  
Raja Ghosh ◽  
Francesco Paesani
Keyword(s):  
Liquid Phase ◽  
Quantitative Description ◽  
Liquid Mixtures ◽  
Many Body ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Dynamics Simulations ◽  
Body Potential ◽  
Small Clusters ◽  
Many Body Interactions

<div> <div> <div> <p>Many-body potential energy functions (PEFs) based on the TTM-nrg and MB-nrg theoretical/computational frameworks are developed from coupled cluster reference data for neat methane and mixed methane/water systems. It is shown that that the MB-nrg PEFs achieve subchemical accuracy in the representation of individual many-body effects in small clusters and enables predictive simulations from the gas to the liquid phase. Analysis of structural properties calculated from molecular dynamics simulations of liquid methane and methane/water mixtures using both TTM-nrg and MB-nrg PEFs indicates that, while accounting for polarization effects is important for a correct description of many-body interactions in the liquid phase, an accurate representation of short-range interactions, as provided by the MB-nrg PEFs, is necessary for a quantitative description of the local solvation structure in liquid mixtures. </p> </div> </div> </div>

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