Elsevier Science Home
Computer Physics Communications Program Library
Full text online from Science Direct
Programs in Physics & Physical Chemistry
CPC Home

[Licence| Download | New Version Template] aern_v1_0.tar.gz(3055 Kbytes)
Manuscript Title: i-PI: A Python interface for ab initio path integral molecular dynamics simulations
Authors: Michele Ceriotti, Joshua More, David E. Manolopoulos
Program title: i-PI
Catalogue identifier: AERN_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 185(2014)1019
Programming language: Python.
Computer: Multiple architectures.
Operating system: Linux, Mac OSX, Windows.
RAM: Less than 256 Mb
Keywords: Path integral, Molecular dynamics, ab initio.
PACS: 71.15.Pd.
Classification: 7.7.

External routines: NumPy

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.

Solution method:
State-of-the-art path integral molecular dynamics techniques are implemented in a Python interface. Any electronic structure code can be patched to receive the atomic coordinates from the Python interface, and to return the forces and energy that are used to integrate the equations of motion.

This code only deals with distinguishable particles. It does not include fermonic or bosonic exchanges between equivalent nuclei, which can become important at very low temperatures.

Running time:
Depends dramatically on the nature of the simulation being performed. A few minutes for short tests with empirical force fields, up to several weeks for production calculations with ab initio forces. The examples provided with the code run in less than an hour.