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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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Publication status:
Published

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Publisher copy:
10.1016/j.cpc.2013.10.027

Authors


More by this author
Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Role:
Author
More by this author
Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Role:
Author
Journal:
Computer Physics Communications
Volume:
185
Issue:
3
Pages:
1019-1026
Publication date:
2014-02-05
DOI:
ISSN:
0010-4655
Source identifiers:
440924
Keywords:
Pubs id:
pubs:440924
UUID:
uuid:420a10d1-bb48-499e-a6ae-cf7166bd53e9
Local pid:
pubs:440924
Deposit date:
2013-12-11

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