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

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Autor(in)
Kapil, Venkat
Rossi, Mariana
Maršálek, Ondrej
Petraglia, Riccardo
Litman, Yair
Spura, Thomas
Cheng, Bingqing
Cuzzocrea, Alice
Meißner, Robert H.
Wilkins, David M.
Helfrecht, Benjamin A.
Juda, Przemysław
Bienvenue, Sébastien P.
Fang, Wei
Kessler, Jan
Poltavsky, Igor
Vandenbrande, Steven
Wieme, Jelle
Corminboeuf, Clémence
Kühne, Thomas D.
Manolopoulos, David E.
Markland, Thomas E.
Richardson, Jeremycc
Tkatchenko, Alexandre
Tribello, Gareth A.
Van Speybroeck, Veronique
Ceriotti, Michele
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Datum
2019-03
Typ
    Journal Article
Rechte / Lizenz
Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International
Persistenter Link
https://doi.org/10.3929/ethz-b-000320951
Publikationsstatus
published
Externe Links
Zeitschrift / Serie
Computer Physics Communications
Band
236
Seiten / Artikelnummer
214 - 223
Verlag
Elsevier
Thema
Accelerated sampling; Geometry optimizers; Path integral; Molecular dynamics; ab initio
Organisationseinheit
09602 - Richardson, Jeremy / Richardson, Jeremy  
Förderung
676598 - Materials design at the eXascale (EC)
175696 - Quantum Tunnelling in Molecular Systems from First Principles (SNF)
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