Journal article
i-PI 2.0: a universal force engine for advanced molecular simulations
- Abstract:
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Progress in the atomic-scale modeling of matter over the past decade has been tremendous. This progress has been brought about by improvements in methods for evaluating interatomic forces that work by either solving the electronic structure problem explicitly, or by computing accurate approximations of the solution and by the development of techniques that use the Born–Oppenheimer (BO) forces to move the atoms on the BO potential energy surface. As a consequence of these developments it is no...
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- Publication status:
- Published
- Peer review status:
- Peer reviewed
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- Files:
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(Accepted manuscript, pdf, 5.1MB)
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- Publisher copy:
- 10.1016/j.cpc.2018.09.020
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Authors
Bibliographic Details
- Publisher:
- Elsevier Publisher's website
- Journal:
- Computer Physics Communications Journal website
- Volume:
- 236
- Pages:
- 214-223
- Publication date:
- 2018-10-10
- Acceptance date:
- 2018-09-14
- DOI:
- ISSN:
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0010-4655
- Source identifiers:
-
910036
Item Description
- Language:
- English
- Keywords:
- Pubs id:
-
pubs:910036
- UUID:
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uuid:c5382869-d773-4dc0-a428-694f2f2928c3
- Local pid:
- pubs:910036
- Deposit date:
- 2019-01-31
Terms of use
- Copyright holder:
- Elsevier BV
- Copyright date:
- 2018
- Notes:
- © 2018 Elsevier B.V. All rights reserved. This is the accepted manuscript version of the article. The final version is available online from Elsevier at: https://doi.org/10.1016/j.cpc.2018.09.020
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