ENCCS/PDC VeloxChem Workshop: Quantum Chemistry from Laptop to HPC
Free online workshop: 6-7 May 2021 (09:00-12:30 both days)
Time: Thu 2021-05-06 09.00 - Fri 2021-05-07 12.30
Location: Online via Zoom
Quantum molecular modelling of complex molecular systems is an indispensable and integrated component in advanced material design, as such simulations provide a microscopic insight into the underlying physical processes. ENCCS and PDC will offer training on using the VeloxChem program package . This event is for researchers and students already familiar with quantum chemistry who want to learn how to:
- perform quantum chemical simulations of ground- and excited-state properties on large systems and with efficient use of HPC resources, and
- use an interactive, computationally-oriented approach to teaching quantum chemistry.
Learning outcomes
In this workshop, you will learn how to use the VeloxChem program package to
- perform quantum chemical simulations of ground- and excited-state properties of large systems,
- leverage the aggregate resources of modern HPC clusters to efficiently tackle large molecular systems,
- use the Python application programming interface (API) to prototype new methods, and
- design interactive computational teaching materials in Python.
Prerequisites
We assume that participants have:
- a sufficiently thorough prior knowledge of self-consistent field theory, at the level presented in the Modern Quantum Chemistry textbook by Szabo and Ostlund,
- worked previously with other quantum chemical software packages, and
- some familiarity with the Python programming language.
Agenda
Day 1: Thursday 6th May 2021
Time | Topic |
---|---|
09:00 - 09:10 | Welcome and introduction to the training course |
09:10 - 09:25 | First VeloxChem calculation |
09:25 - 09:40 | Molecular visualizattion |
09:40 - 09:50 | Break |
09:50 - 10:50 | The Roothaan-Hall self-consistent field procedure |
10:50 - 11:00 | Break |
11:00 - 12:00 | Møller–Plesset perturbation theory to second order |
12:00 - 12:10 | Break |
12:10 - 12:30 | Wrap-up |
Day 2: Friday 7th May 2021
Time | Topic |
---|---|
09:00 - 09:10 | What did we cover yesterday? |
09:10 - 09:40 | Setting up VeloxChem on a HPC cluster |
09:40 - 09:50 | Break |
09:50 - 10:30 | Complex polarization propagator in the X-ray region |
10:30 - 10:40 | Break |
10:40 - 11:20 | Exciton calculation |
11:20 - 11:30 | Break |
11:30 - 12:10 | Geometry optimizations and semiempirical Hamiltonians |
12:10 - 12:15 | Break |
12:15 - 12:30 | Wrap-up |
Registration
Please register using this link: events.prace-ri.eu/event/1195/registrations/870 .
Contact
For any questions, please contact Roberto Di Remigio at ENCCS, or Xin Li at PDC: