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

Europe/Athens
Description

EuroCC@Greece and the IT Dept. of the Aristotle University of Thessaloniki announce the 8th Course of HPC Training Series with the subject "Computational chemistry and High Performance Computing (HPC)", taking place online on December 9th, 2024.  

Date: December 9th, 2024, at 10:00 EET 

Location: Online via Zoom

Presentation Languages: Greek & English

Audience: Suitable for members of industry and the academic community, who are interested in the utilisation of High Performance Computing technologies for Computational chemistry applications.

Description: This course provides an introduction to using HPC infrastructure for computational chemistry applications (and related fields), through practical examples, use cases, and specific methodologies.

Learning objectives: Learn about HPC use for computational chemistry applications, how to get access and use the “Aristotelis” HPC infrastructure, and get introduced to specific tools and methodologies.

Prerequisites: A prior knowledge of the basics of Python language is beneficial for the part of the course related to ML.

Note: Please enter your institutional/corporate email when registering.

Registration
Registration
    • 10:00 10:15
      Introduction: EuroCC@Greece 15m

      Presentation language: Greek

      Speaker: Pavlos Sermpezis (Senior Researcher, EuroCC@Greece / Aristotle University of Thessaloniki)
    • 10:15 10:30
      Molecular sensor design using HPC 15m

      Presentation language: English

      Speaker: Stepas Toliautas (Associate Professor, Vilnius University / NCC Lithuania)
    • 10:30 11:00
      Development of a high-performance quantum Monte Carlo library (QMCkl) 30m

      Presentation language: English

      Speaker: Viiay Gopal Chilkuri (Associate Professor, Aix Marseille Univ / CNRS / Centrale Méditerranée / iSm2, Marseille, France & TREX CoE)
    • 11:00 11:30
      Introduction to AUTH’s HPC infrastructure “Aristotelis” 30m

      Presentation language: Greek

      Speaker: Paschalis Korosoglou (HPC engineer, IT AUTH)
    • 11:30 11:45
      Break 15m
    • 11:45 12:45
      Charge Transfer Unveiled: An Exciting Journey Through TD-DFT 1h

      Presentation language: Greek

      Speaker: Emmanuel Koukaras (Assistant Professor, Aristotle University of Thessaloniki)
    • 12:45 13:45
      Machine Learning in chemistry for everyone: A practical guide for quick development of predictive models 1h

      Presentation language: Greek

      Speaker: Georgios Fanourgakis (Assistant Professor, Aristotle University of Thessaloniki)
    • 13:45 14:00
      Questions / Open discussion 15m