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Recent developments in path integral methodology have significantly reducedthe computational expense of including quantum mechanical effects in thenuclear motion in ab initio molecular dynamics simulations. However, theimplementation of these developments requires a considerable programmingeffort, which has hindered their adoption. Here we describe i-PI, an interfacewritten in Python that has been designed to minimise the effort required tobring state-of-the-art path integral techniques to an electronic structureprogram. While it is best suited to first principles calculations and pathintegral molecular dynamics, i-PI can also be used to perform classicalmolecular dynamics simulations, and can just as easily be interfaced with anempirical forcefield code. To give just one example of the many potentialapplications of the interface, we use it in conjunction with the CP2Kelectronic structure package to showcase the importance of nuclear quantumeffects in high pressure water.

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