Molecular Modeling Training Series: Quantum ESPRESSO and CP2K
As part of the Molecular Modeling Training Series, this online course introduces density functional theory workflows and selected simulation approaches using Quantum ESPRESSO and CP2K. Combining lectures, demonstrations, and hands-on exercises, this course will be organized by the Leibniz Supercomputing Center (LRZ) of the Bavarian Academy of Sciences and Humanities on 19 November 2026.
Molecular Modeling Training Series aims to meet the needs and expectations of users working in molecular modeling, computational chemistry, computational biology, materials science, biophysics, and related fields. While focusing on these particular users and their use cases, this session, as well as all other courses offered as part of the Molecular Modeling Training Series, is open to all interested parties.
This course introduces participants to selected electronic structure and atomistic simulation workflows using Quantum ESPRESSO and CP2K. The course starts with a short introduction to density functional theory, followed by dedicated sessions on Quantum ESPRESSO and CP2K.
During the course, participants will be introduced to selected simulation workflows using Quantum ESPRESSO and CP2K. Hands-on exercises will be carried out using the virtual HPC cluster RedLion.