Quantum mechanical simulations play an important role in scientific and industrial applications, where understanding at the atomistic and electronic level is needed. In this context, quantum Monte Carlo methods are first-principle electronic structure approaches that provide a stochastic solution to the Schrödinger equation and are placed at the high-end in the accuracy ladder of electronic structure methods, representing a powerful tool when conventional techniques such as density functional are not reliable. Furthermore, quantum Monte Carlo methods are among the few approaches in the field of quantum simulations that can fully exploit the potential of upcoming exascale supercomputers.

This workshop will provide a comprehensive introduction to QMC methods and their practical application in molecular systems with the combined use of Quantum Package and the quantum Monte Carlo CHAMP code developed in the context of European Commission funded TREX CoE.