View source for ENCCS/PDC VeloxChem Workshop: Quantum Chemistry from Laptop to HPC (May 2021)

{{training event info
|description=ENCCS/PDC VeloxChem Workshop: Quantum Chemistry from Laptop to HPC
|fields=VeloxChem; Quantum chemistry; High performance computing
|event type=Workshop
|location=Online, organised by ENCCS and PDC
|start date=2021-05-06
|end date=2021-05-07
}}

== Overview ==
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 [https://veloxchem.org/ 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.

== Webpage and registration ==
For more information and registration refer to the [https://www.pdc.kth.se/about/events/enccs-pdc-veloxchem-workshop-quantum-chemistry-from-laptop-to-hpc-1.1062328 event webpage]