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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

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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: