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

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Author
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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Date
2019-03
Type
    Journal Article
Rights / license
Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International
Permanent link
https://doi.org/10.3929/ethz-b-000320951
Publication status
published
External links
Journal / series
Computer Physics Communications
Volume
236
Pages / Article No.
214 - 223
Publisher
Elsevier
Subject
Accelerated sampling; Geometry optimizers; Path integral; Molecular dynamics; ab initio
Organisational unit
09602 - Richardson, Jeremy / Richardson, Jeremy  
Funding
676598 - Materials design at the eXascale (EC)
175696 - Quantum Tunnelling in Molecular Systems from First Principles (SNF)
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yes
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