most citedQuantum Ring-Polymer Contraction Method: Including nuclear quantum effects at no additional computational cost in comparison to ab-initio molecular dynamics

47 citations · 90 across the 2 of their papers we have counts for

collaborators
Showing physics.chem-phShow all

2 papers · 1 filter

physics.chem-ph2015★ 47 cited

Quantum Ring-Polymer Contraction Method: Including nuclear quantum effects at no additional computational cost in comparison to ab-initio molecular dynamics

Chris John, Thomas Spura, Scott Habershon +1

We present a simple and accurate computational method, which facilitates ab-initio path-integral molecular dynamics simulations, where the quantum mechanical nature of the nuclei i…

physics.chem-ph2014★ 43 cited

Nuclear quantum effects in liquid water from path-integral simulations using an ab initio force matching approach

Thomas Spura, Christopher John, Scott Habershon +1

We have applied path integral simulations, in combination with new ab initio based water potentials, to investigate nuclear quantum effects in liquid water. Because direct ab initi…