ICTP Distinguished Conversation: Michele Parrinello

Dirac Medallist Michele Parrinello, professor at the Italian Institute of Technology (IIT) in Genoa, is interviewed by Atish Dabholkar, ICTP Director, and by Sandro Scandolo, Senior Coordinator of the ICTP Research Division and member of the Condensed Matter and Statistical Physics (CMSP) section. The interview took place in January 2023 while Parrinello was visiting ICTP to give an ICTP-SISSA colloquium on “The Physics of Cathalysis”. Michele Parrinello was awarded the Dirac Medal in 2009 alongside Roberto Car for their joint contributions in “developing the ab initio simulation method in which they combined, elegantly and imaginatively, the quantum mechanical density functional method for the calculation of the electronic properties of matter with molecular dynamics methods for the Newtonian simulation of atomic motions”. In this conversation, he discusses the origins of the Car-Parrinello method and the evolution of atomistic computational simulations, with a view on the role that ICTP can play to ensure that new computational technologies are made available globally. 0:00:00 Introduction 0:02:05 The Car-Parrinello ab-initio simulation method 0:05:15 Impact of the Car-Parrinello method 0:07:56 The arrival of supercomputers 0:12:16 The Born-Oppenheimer approximation 0:13:26 Density Functional Theory 0:14:32 Accuracy and predictability in current methods 0:18:17 Machine learning and atomistic simulations 0:24:27 Relationship with ICTP 0:28:31 The issue of limited computational resources 0:30:33 International consortium for scientific computing