Start: Tuesday, 19 March 2019 @ 07:00

End: Friday, 22 March 2019 @ 13:00

Description:

Description

The Spring School provides a comprehensive, tutorial-style, hands-on, introductory and intermediate-level treatment to the essential ingredients for molecular modeling and computational chemistry using modern supercomputers. The School program is being prepared, but the main content will be similar to last years and consists of:

Classical molecular dynamics, intro + hands on (1 day)
Electronic structure theory, intro  + hands on (1 day)
Machine learning in chemistry, intro + hands on
Special topics: e.g. on Visualization, Enchanced Sampling Techniques, etc. 

The school is a must for graduate students in the field, providing an overview on "what can be calculated and how should it be done", without forgetting the important aspect of network building.

Note: the School has been overbooked in one week after registration was opened. We are investigating the possibility to accommodate more participants, but it is likely that new registrations will go to waiting list.

Learning outcome

The learning outcome is to gain an overview of the two main methods in computational chemistry — molecular dynamics and electronic structure calculations — in connection with related HPC software packages and other useful skills in the trade. The workshop is also suited for an intensive crash course (the first two days) in computational modelling and is expected to be useful for students and researchers also in physics, materials sciences and biosciences. The following "Special topics" then build on this foundation.

Prerequisites

Working knowledge and some work experience from some branch of computational chemistry will be useful. Basic linux skills for hands-on exercises and elementary Python for Machine Learning hands-on. More detailed description of pre-requisites and links for self study.

Programme

See tentative timetable on the left menu, browse 2018 materials or comments from participants in 2018.

Lecturers: 

Dr. Filippo Federici Canova, Aalto University, Finland
Dr. Mikael Johansson, University of Helsinki, Finland 
Marc Jäger, Aalto University, Finland
Dr. Luca Monticelli, IBCP (CNRS), Lyon, France
Dr. Michael Patzschke, Helmholtz-Zentrum Dresden-Rossendorf, Germany
Prof. Patrick Rinke, Aalto University, Finland
to be continued
Dr. Martti Louhivuori, CSC - IT Center for Science, Finland
Dr. Atte Sillanpää, CSC - IT Center for Science, Finland
Dr. Nino Runeberg, CSC- IT Center for Science, Finland

Language:  English
Price:         Free of charge
https://events.prace-ri.eu/event/786/

Event type:
  • Workshops and courses
Spring School in Computational Chemistry 2019 @ CSC https://tess.elixir-europe.org/events/spring-school-in-computational-chemistry-2019-csc Description The Spring School provides a comprehensive, tutorial-style, hands-on, introductory and intermediate-level treatment to the essential ingredients for molecular modeling and computational chemistry using modern supercomputers. The School program is being prepared, but the main content will be similar to last years and consists of: Classical molecular dynamics, intro + hands on (1 day) Electronic structure theory, intro  + hands on (1 day) Machine learning in chemistry, intro + hands on Special topics: e.g. on Visualization, Enchanced Sampling Techniques, etc. The school is a must for graduate students in the field, providing an overview on "what can be calculated and how should it be done", without forgetting the important aspect of network building. Note: the School has been overbooked in one week after registration was opened. We are investigating the possibility to accommodate more participants, but it is likely that new registrations will go to waiting list. Learning outcome The learning outcome is to gain an overview of the two main methods in computational chemistry — molecular dynamics and electronic structure calculations — in connection with related HPC software packages and other useful skills in the trade. The workshop is also suited for an intensive crash course (the first two days) in computational modelling and is expected to be useful for students and researchers also in physics, materials sciences and biosciences. The following "Special topics" then build on this foundation. Prerequisites Working knowledge and some work experience from some branch of computational chemistry will be useful. Basic linux skills for hands-on exercises and elementary Python for Machine Learning hands-on. More detailed description of pre-requisites and links for self study. Programme See tentative timetable on the left menu, browse 2018 materials or comments from participants in 2018. Lecturers:  Dr. Filippo Federici Canova, Aalto University, Finland Dr. Mikael Johansson, University of Helsinki, Finland Marc Jäger, Aalto University, Finland Dr. Luca Monticelli, IBCP (CNRS), Lyon, France Dr. Michael Patzschke, Helmholtz-Zentrum Dresden-Rossendorf, Germany Prof. Patrick Rinke, Aalto University, Finland to be continued Dr. Martti Louhivuori, CSC - IT Center for Science, Finland Dr. Atte Sillanpää, CSC - IT Center for Science, Finland Dr. Nino Runeberg, CSC- IT Center for Science, Finland Language:  English Price:         Free of charge https://events.prace-ri.eu/event/786/ 2019-03-19 07:00:00 UTC 2019-03-22 13:00:00 UTC [] [] [] workshops_and_courses [] []