Published in
Royal Society of Chemistry, Physical Chemistry Chemical Physics, 1(21), p. 409-417, 2019
DOI: 10.1039/c8cp06077k
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Using a monomer potential energy surface to perform approximate path integral molecular dynamics simulation of ab initio water at near-zero added cost
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Abstract
We present a new approximate method for doing path integral molecular dynamics simulation with density functional theory and show the utility of the method for liquid water.