ENCCS/PDC VeloxChem Workshop: Quantum Chemistry from Laptop to HPC

Quantum molecular modeling 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 that 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.
• 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.
• 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.
• Some familiarity with the Python programming language.

Agenda

Day 1, Thursday May 6th 2021

Day 2, Friday May 7th 2021

Registration

Please register using the link below
https://events.prace-ri.eu/event/1195/registrations/870/

Contact

For any question contact Roberto Di Remigio at ENCCS (roberto.di.remigio@it.uu.se) or Xin Li at PDC (lxin@kth.se)

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