HPC Training Series - Course 8 "Computational chemistry and High Performance Computing (HPC)"
Monday, 9 December 2024 -
10:00
Monday, 9 December 2024
10:00
Introduction: EuroCC@Greece
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Pavlos Sermpezis
(Senior Researcher, EuroCC@Greece / Aristotle University of Thessaloniki)
Introduction: EuroCC@Greece
Pavlos Sermpezis
(Senior Researcher, EuroCC@Greece / Aristotle University of Thessaloniki)
10:00 - 10:15
Presentation language: Greek
10:15
Molecular sensor design using HPC
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Stepas Toliautas
(Associate Professor, Vilnius University / NCC Lithuania)
Molecular sensor design using HPC
Stepas Toliautas
(Associate Professor, Vilnius University / NCC Lithuania)
10:15 - 10:30
Presentation language: English
10:30
Development of a high-performance quantum Monte Carlo library (QMCkl)
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Vijay Gopal Chilkuri
(Associate Professor, Aix Marseille Univ / CNRS / Centrale Méditerranée / iSm2, Marseille, France & TREX CoE)
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)
10:30 - 11:00
Presentation language: English
11:00
Introduction to AUTH’s HPC infrastructure “Aristotelis”
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Paschalis Korosoglou
(HPC engineer, IT AUTH)
Introduction to AUTH’s HPC infrastructure “Aristotelis”
Paschalis Korosoglou
(HPC engineer, IT AUTH)
11:00 - 11:30
Presentation language: Greek
11:30
Break
Break
11:30 - 11:45
11:45
Charge Transfer Unveiled: An Exciting Journey Through TD-DFT
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Emmanuel Koukaras
(Assistant Professor, Aristotle University of Thessaloniki)
Charge Transfer Unveiled: An Exciting Journey Through TD-DFT
Emmanuel Koukaras
(Assistant Professor, Aristotle University of Thessaloniki)
11:45 - 12:45
Presentation language: Greek
12:45
Machine Learning in chemistry for everyone: A practical guide for quick development of predictive models
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Georgios Fanourgakis
(Assistant Professor, Aristotle University of Thessaloniki)
Machine Learning in chemistry for everyone: A practical guide for quick development of predictive models
Georgios Fanourgakis
(Assistant Professor, Aristotle University of Thessaloniki)
12:45 - 13:45
Presentation language: Greek
13:45
Questions / Open discussion
Questions / Open discussion
13:45 - 14:00