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Quantum Monte Carlo (QMC) methods belong to one of the most accurate families of numerical approaches for materials and electronic structure calculations. Moreover, the steady increase of computer power in HPC machines is very much suitable for the development and usage of stochastic ab initio methods, which - beside the high precision - are highly parallelizable and enjoy a favorable scaling with the system size. However, the number of QMC codes is still limited as well as the size of the community. It is therefore of paramount importance to disseminate the knowledge, information, and practice of this kind of methods, particularly among students and young researchers.
During this e-School, running from 12 to 16 July as a virtual event, students will be using TurboRVB as the main code for QMC applications and tutorials. TurboRVB is a computational package for ab initio Quantum Monte Carlo (QMC) simulations of both molecular and bulk electronic systems. The code implements two types of well established QMC algorithms: Variational Monte Carlo (VMC), and Diffusion Monte Carlo in its robust and efficient lattice regularized variant.
While there are schools targeting young students/researchers who are already experienced in the field, the proposed activity represents a unique opportunity to provide a comprehensive introduction to QMC methods without any prerequisite.
The purpose of this e-School will be threefold:
This school is jointly organised by the International School for Advanced Studies (SISSA), the Psi-K network and the TREX project. TREX is the targeted Center of Excellence for the community of quantum chemistry funded by the European Commission. It aims to develop efficient and portable QMC libraries, and to feed a stronger QMC community of users, also by means of summer schools as the one we are proposing.