Article (Scientific journals)
i-PI 2.0: A Universal Force Engine for Advanced Molecular Simulations
Kapil, Venkat; Rossi, Mariana; Marsalek, Ondrej et al.
2018In Computer Physics Communications
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Keywords :
Accelerated sampling; Geometry optimizers; Path integral; Molecular dynamics; ab initio
Abstract :
[en] 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 now possible to identify stable or metastable states, to sample configurations consistent with the appropriate thermodynamic ensemble, and to estimate the kinetics of reactions and phase transitions. All too often, however, progress is slowed down by the bottleneck associated with implementing new optimization algorithms and/or sampling techniques into the many existing electronic-structure and empirical-potential codes. To address this problem, we are thus releasing a new version of the i-PI software. This piece of software is an easily extensible framework for implementing advanced atomistic simulation techniques using interatomic potentials and forces calculated by an external driver code. While the original version of the code (Ceriotti et al., 2014) was developed with a focus on path integral molecular dynamics techniques, this second release of i-PI not only includes several new advanced path integral methods, but also offers other classes of algorithms. In other words, i-PI is moving towards becoming a universal force engine that is both modular and tightly coupled to the driver codes that evaluate the potential energy surface and its derivatives.
Disciplines :
Physics
Author, co-author :
Kapil, Venkat
Rossi, Mariana
Marsalek, Ondrej
Petraglia, Riccardo
Litman, Yair
Spura, Thomas
Cheng, Bingqing
Cuzzocrea, Alice
Meißner, Robert
Tkatchenko, Alexandre ;  University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit
External co-authors :
yes
Language :
English
Title :
i-PI 2.0: A Universal Force Engine for Advanced Molecular Simulations
Publication date :
10 October 2018
Journal title :
Computer Physics Communications
ISSN :
0010-4655
eISSN :
1879-2944
Publisher :
Elsevier, Amsterdam, Netherlands
Peer reviewed :
Peer Reviewed verified by ORBi
Focus Area :
Physics and Materials Science
European Projects :
H2020 - 725291 - BeStMo - Beyond Static Molecules: Modeling Quantum Fluctuations in Complex Molecular Environments
Funders :
CE - Commission Européenne [BE]
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