i-PI: A Python interface for ab initio path integral molecular dynamics simulations. A Python interface for ab initio path integral molecular dynamics simulations. i-PI is composed of a Python server (i-pi itself, that does not need to be compiled but only requires a relatively recent version of Python and Numpy) that propagates the (path integral) dynamics of the nuclei, and of an external code that acts as client and computes the electronic energy and forces. This is typically a patched version of an electronic structure code, but a simple self-contained Fortran driver that implements Lennard-Jones and Silveira-Goldman potentials is included for test purposes.
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References in zbMATH (referenced in 2 articles )
Showing results 1 to 2 of 2.
- Han, Jiequn; Zhang, Linfeng; Car, Roberto; E, Weinan: Deep potential: a general representation of a many-body potential energy surface (2018)
- Han Wang, Linfeng Zhang, Jiequn Han, Weinan E: DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamics (2017) arXiv