i-PI 2.0: A Universal Force Engine for Advanced Molecular Simulations

17 Sep 2018 Kapil Venkat Rossi Mariana Marsalek Ondrej Petraglia Riccardo Litman Yair Spura Thomas Cheng Bingqing Cuzzocrea Alice Meißner Robert H. Wilkins David M. Juda Przemyslaw Bienvenue Sébastien P. Fang Wei Kessler Jan Poltavsky Igor Vandenbrande Steven Wieme Jelle Corminboeuf Clemence Kühne Thomas D. Manolopoulos David E. Markland Thomas E. Richardson Jeremy O. Tkatchenko Alexandre Tribello Gareth A. Van Speybroeck Veronique Ceriotti Michele

Progress in the atomic-scale modelling 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... (read more)

PDF Abstract

Categories


  • CHEMICAL PHYSICS