Reference : i-PI 2.0: A Universal Force Engine for Advanced Molecular Simulations
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
Physics and Materials Science
http://hdl.handle.net/10993/37895
i-PI 2.0: A Universal Force Engine for Advanced Molecular Simulations
English
Kapil, Venkat []
Rossi, Mariana []
Marsalek, Ondrej []
Petraglia, Riccardo []
Litman, Yair []
Spura, Thomas []
Cheng, Bingqing []
Cuzzocrea, Alice []
Meißner, Robert []
Tkatchenko, Alexandre mailto [University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit >]
et al. []
10-Oct-2018
Computer Physics Communications
Elsevier
Yes (verified by ORBilu)
International
0010-4655
Amsterdam
Netherlands
[en] Accelerated sampling ; Geometry optimizers ; Path integral ; Molecular dynamics ; ab initio
[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.
Researchers ; Professionals ; Students ; General public ; Others
http://hdl.handle.net/10993/37895
10.1016/j.cpc.2018.09.020
H2020 ; 725291 - BeStMo - Beyond Static Molecules: Modeling Quantum Fluctuations in Complex Molecular Environments

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