Journal article
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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Authors
Bibliographic Details
- 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
Item Description
- Keywords:
- Pubs id:
-
pubs:450174
- UUID:
-
uuid:d6d98ad2-916b-41d1-a730-df76197941be
- Local pid:
- pubs:450174
- Source identifiers:
-
450174
- Deposit date:
- 2018-04-12
Terms of use
- Copyright holder:
- Elsevier BV
- Copyright date:
- 2013
- Notes:
- Copyright © 2013 Elsevier B.V. All rights reserved.
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