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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
Peer review status:
Peer reviewed

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Files:
  • (Author's original, pdf, 1.4MB)
Publisher copy:
10.1016/j.cpc.2013.10.027

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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Oxford college:
St Edmund Hall
Role:
Author
Publisher:
Elsevier Publisher's website
Journal:
Computer Physics Communications Journal website
Volume:
185
Issue:
3
Pages:
1019-1026
Publication date:
2013-11-04
Acceptance date:
2013-10-24
DOI:
ISSN:
0010-4655
Source identifiers:
450174
Keywords:
Pubs id:
pubs:450174
UUID:
uuid:d6d98ad2-916b-41d1-a730-df76197941be
Local pid:
pubs:450174
Deposit date:
2018-04-12

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