HPC Training Series - Course 8 "Computational chemistry and High Performance Computing (HPC)"

Monday, 9 December 2024 - 10:00


        : Sessions
    /     : Talks
        : Breaks
9 Dec 2024
AM
10:00 Introduction: EuroCC@Greece - Pavlos Sermpezis (Senior Researcher, EuroCC@Greece / Aristotle University of Thessaloniki)   ()
10:15 Molecular sensor design using HPC - Stepas Toliautas (Associate Professor, Vilnius University / NCC Lithuania)   ()
10:30 Development of a high-performance quantum Monte Carlo library (QMCkl) - Vijay Gopal Chilkuri (Associate Professor, Aix Marseille Univ / CNRS / Centrale Méditerranée / iSm2, Marseille, France & TREX CoE)   ()
11:00 Introduction to AUTH’s HPC infrastructure “Aristotelis” - Paschalis Korosoglou (HPC engineer, IT AUTH)   ()
11:30 --- Break ---
11:45 Charge Transfer Unveiled: An Exciting Journey Through TD-DFT - Emmanuel Koukaras (Assistant Professor, Aristotle University of Thessaloniki)   ()
PM
12:45 Machine Learning in chemistry for everyone: A practical guide for quick development of predictive models - Georgios Fanourgakis (Assistant Professor, Aristotle University of Thessaloniki)   ()
13:45 Questions / Open discussion   ()