Journal article icon

Journal article

i-PI 2.0: a universal force engine for advanced molecular simulations

Abstract:

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...

Expand abstract
Publication status:
Published
Peer review status:
Peer reviewed

Actions


Access Document


Files:
Publisher copy:
10.1016/j.cpc.2018.09.020

Authors


Expand authors...
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:
0010-4655
Source identifiers:
910036
Language:
English
Keywords:
Pubs id:
pubs:910036
UUID:
uuid:c5382869-d773-4dc0-a428-694f2f2928c3
Local pid:
pubs:910036
Deposit date:
2019-01-31

Terms of use


Views and Downloads






If you are the owner of this record, you can report an update to it here: Report update to this record

TO TOP