VΙ-SEEM NAT-GR LS+ : 2018 NWChem Workshop

from Monday, 10 September 2018 (09:00) to Tuesday, 11 September 2018 (14:00)
National Hellenic Research Foundation (NHRF)

        : Sessions
    /     : Talks
        : Breaks
10 Sep 2018
11 Sep 2018
AM
09:00
Welcome and logistics. Dr. D. Tzeli (until 09:15) ()
09:15
Brief introduction to Computational Chemistry. Prof. S.S. Xantheas (until 10:00) ()
10:00
Introduction of NWChem software, Dr. E. Apra / Dr. K. Kowalski (until 10:45) ()
10:45
Cofee Break (until 11:00) ()
11:00
Ground and excited states with DFT and TDDFT. Dr. E. Apra / Dr. K. Kowalski (until 11:45) ()
11:45
Correlated methods for ground and excited states. Dr. K. Kowalski (until 12:30) ()
09:00
Calculation of intermolecular interactions. Prof. S. S. Xantheas (until 09:45) ()
09:45
Classical molecular dynamics. Dr. Z. Cournia (until 10:15) ()
10:15
Path integral nuclear quantum molecular dynamics. Dr. G. Fanourgakis -Dr G Fanourgakis (until 10:45) ()
10:45
Cofee Break (until 11:00) ()
11:00
Hands-On (until 13:30) ()
PM
12:30
Lunch Break (until 14:00) ()
14:00
Industry 4.0: Materials Science in the Decision Take Process, Dr. Xenophon Krokidis, Managing Director, SCIENOMICS (until 14:30) ()
14:30
Introduction to GRNET facilities. Dr. D. Dellis (until 14:50) ()
14:50
Hands-On (until 17:30) ()
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