i-PI 2.0: A universal force engine for advanced molecular simulations
dc.contributor.author
Kapil, Venkat
dc.contributor.author
Rossi, Mariana
dc.contributor.author
Maršálek, Ondrej
dc.contributor.author
Petraglia, Riccardo
dc.contributor.author
Litman, Yair
dc.contributor.author
Spura, Thomas
dc.contributor.author
Cheng, Bingqing
dc.contributor.author
Cuzzocrea, Alice
dc.contributor.author
Meißner, Robert H.
dc.contributor.author
Wilkins, David M.
dc.contributor.author
Helfrecht, Benjamin A.
dc.contributor.author
Juda, Przemysław
dc.contributor.author
Bienvenue, Sébastien P.
dc.contributor.author
Fang, Wei
dc.contributor.author
Kessler, Jan
dc.contributor.author
Poltavsky, Igor
dc.contributor.author
Vandenbrande, Steven
dc.contributor.author
Wieme, Jelle
dc.contributor.author
Corminboeuf, Clémence
dc.contributor.author
Kühne, Thomas D.
dc.contributor.author
Manolopoulos, David E.
dc.contributor.author
Markland, Thomas E.
dc.contributor.author
Richardson, Jeremy
dc.contributor.author
Tkatchenko, Alexandre
dc.contributor.author
Tribello, Gareth A.
dc.contributor.author
Van Speybroeck, Veronique
dc.contributor.author
Ceriotti, Michele
dc.date.accessioned
2020-11-02T10:40:03Z
dc.date.available
2019-01-29T14:00:32Z
dc.date.available
2019-02-15T13:14:08Z
dc.date.available
2019-02-15T13:15:11Z
dc.date.available
2020-06-23T07:08:52Z
dc.date.available
2020-06-23T11:26:06Z
dc.date.available
2020-11-02T10:40:03Z
dc.date.issued
2019-03
dc.identifier.issn
0010-4655
dc.identifier.issn
1879-2944
dc.identifier.other
10.1016/j.cpc.2018.09.020
en_US
dc.identifier.uri
http://hdl.handle.net/20.500.11850/320951
dc.identifier.doi
10.3929/ethz-b-000320951
dc.format
application/pdf
en_US
dc.language.iso
en
en_US
dc.publisher
Elsevier
en_US
dc.rights.uri
http://creativecommons.org/licenses/by-nc-nd/4.0/
dc.subject
Accelerated sampling
en_US
dc.subject
Geometry optimizers
en_US
dc.subject
Path integral
en_US
dc.subject
Molecular dynamics
en_US
dc.subject
ab initio
en_US
dc.title
i-PI 2.0: A universal force engine for advanced molecular simulations
en_US
dc.type
Journal Article
dc.rights.license
Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International
dc.date.published
2018-10-10
ethz.journal.title
Computer Physics Communications
ethz.journal.volume
236
en_US
ethz.journal.abbreviated
Comput. phys. commun.
ethz.pages.start
214
en_US
ethz.pages.end
223
en_US
ethz.size
27 p. accepted version
en_US
ethz.version.deposit
acceptedVersion
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ethz.grant
Materials design at the eXascale
en_US
ethz.grant
Quantum Tunnelling in Molecular Systems from First Principles
en_US
ethz.identifier.wos
ethz.publication.place
Amsterdam
en_US
ethz.publication.status
published
en_US
ethz.leitzahl
ETH Zürich::00002 - ETH Zürich::00012 - Lehre und Forschung::00007 - Departemente::02020 - Dep. Chemie und Angewandte Biowiss. / Dep. of Chemistry and Applied Biosc.::02543 - Inst. f. Molekulare Physikalische Wiss. / Institute of Molecular Physical Science::09602 - Richardson, Jeremy / Richardson, Jeremy
en_US
ethz.leitzahl.certified
ETH Zürich::00002 - ETH Zürich::00012 - Lehre und Forschung::00007 - Departemente::02020 - Dep. Chemie und Angewandte Biowiss. / Dep. of Chemistry and Applied Biosc.::02543 - Inst. f. Molekulare Physikalische Wiss. / Institute of Molecular Physical Science::09602 - Richardson, Jeremy / Richardson, Jeremy
en_US
ethz.grant.agreementno
676598
ethz.grant.agreementno
175696
ethz.grant.fundername
EC
ethz.grant.fundername
SNF
ethz.grant.funderDoi
10.13039/501100000780
ethz.grant.funderDoi
10.13039/501100001711
ethz.grant.program
H2020
ethz.grant.program
Projekte MINT
ethz.date.deposited
2019-01-29T14:00:41Z
ethz.source
FORM
ethz.eth
yes
en_US
ethz.availability
Open access
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ethz.date.embargoend
2020-10-10
ethz.rosetta.installDate
2019-02-15T13:14:28Z
ethz.rosetta.lastUpdated
2024-02-02T12:24:47Z
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true
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