ALGORITHM DEVELOPMENT AND HIGH-PERFORMANCE COMPUTING IN CHEMISTRY AND PHYSICS 2016
This first Working Group 3 meeting from the COST Action CM1405 "MOLIM" was aimed at bringing together theoretical and experimental researchers working in high-profile algorithms and high-performance computing to treat efficiently the nuclear motion in molecular systems and at molecule/surface interfaces. This meeting was organized by Matej Bel University in Banská Bystrica, Slovakia, Consejo Superior de Investigaciones Científicas (C.S.I.C.) in Madrid, Spain, and IPREM/ECP in Pau, France, in cooperation with Université Paris-Est Marne-la-Vallée, France, as the Grant Holder of the COST Action CM1405 (MOLIM). MOLIM (MOLecules In Motion) is a COST Action whose aim is to create an extensive platform for collaboration of theoreticians, code developers, modelers and experimentalists from more than 25 countries working in the general area of nuclear motion. Working Group 3 (WG3) of MOLIM was formed to cope with one of the most appealing aspects of the Action, the development of efficient and robust experimental techniques and computational algorithms to deal with the nuclear motion problem in molecular systems, including interfaces with fluids and solid surfaces, and the efficient deployment of modern high-performance computing facilities. The activities of WG3 also cover the implementation of statistical methods to determine the uncertainty limits in computational and experimental studies, and the transfer of the know-how reached in high-profile implementations of electronic structure theory to the nuclear motion problem.
