VeloxChem: Quantum Chemistry Towards Pre-exascale and Beyond – ENCCS/PDC

Overview

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. We will highlight its efficient use on modern HPC architectures, such as the Dardel system at PDC and the pre-exascale supercomputer LUMI, 50% of which is available to academic users of the consortium states, including Sweden and Denmark. 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.
• Understand the performance considerations that influence algorithm design in quantum chemistry.
• Evaluate the best setup for large scale quantum chemical simulations on HPC hardware.

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 the modern HPC architectures like Dardel and the pre-exascale supercomputer LUMI to efficiently tackle large molecular systems.
• Use the Python application programming interface (API) of VeloxChem to analyze your results.

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

To be announced soon.

Registration

Please register by following this link https://events.prace-ri.eu/event/1291/registrations/951/

Contact

For questions regarding this event please contact us at training@enccs.se.

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This training is intended for users established in the European Union or a country associated with Horizon 2020. You can read more about the countries associated with Horizon2020 here https://ec.europa.eu/info/research-and-innovation/statistics/framework-programme-facts-and-figures/horizon-2020-country-profiles_en