i-PI: A Python interface for ab initio path integral molecular dynamics simulations

Published: 01-03-2014| Version 1 | DOI: 10.17632/s8ctws4hhv.1
Michele Ceriotti,
Joshua More,
David E. Manolopoulos


This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract Recent developments in path integral methodology have significantly reduced the computational expense of including quantum mechanical effects in the nuclear motion in ab initio molecular dynamics simulations. However, the implementation of these developments requires a considerable programming effort, which has hindered their adoption. Here we describe i-PI, an interface written in Python that has been designed to minimise the effort required to bring state-of-the-art path integral techniques... Title of program: i-PI Catalogue Id: AERN_v1_0 Nature of problem Bringing the latest developments in the modelling of nuclear quantum effects with path integral molecular dynamics to ab initio electronic structure programs with minimal implementational effort. Versions of this program held in the CPC repository in Mendeley Data AERN_v1_0; i-PI; 10.1016/j.cpc.2013.10.027