A Python interface for ab initio path integral molecular dynamics
© 2014 EPFL
An open-source package that can interact with many electronic structure programs, to perform state-of-the-art path integral simulations to treat the quantum nature of nuclei has been released.
Light nuclei such as hydrogen exhibit a strong quantum behaviour even at room temperature. This is evident for instance when one considers the strong isotope-dependence of some properties of water (e.g. the heat capacity or the pH). Unfortunately the techniques to model these subtle but important nuclear quantum effects are computationally demanding and cumbersome to implement. i-PI simplifies greatly the task of bringing accurate modelling of quantum nuclei to your favorite electronic-structure code, by implementing internally the latest developments in path integral molecular dynamics and exposing a simple socket interface to gather forces and energy from an external code.