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

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...

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Publisher copy:
10.1016/j.cpc.2013.10.027

Authors


Ceriotti, M More by this author
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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Journal:
Computer Physics Communications
Volume:
185
Issue:
3
Pages:
1019-1026
Publication date:
2014-03-05
DOI:
ISSN:
0010-4655
URN:
uuid:717ca74b-3484-4b9f-8231-69a2d6b50a03
Source identifiers:
450174
Local pid:
pubs:450174
Language:
English
Keywords:

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