Electronic Structure Calculations for Energy Materials
Title: Electronic Structure Calculations for Energy Materials
SNIC Project: SNIC 2020/5-697
Project Type: SNIC Medium Compute
Principal Investigator: Anders Hellman <ahell@chalmers.se>
Affiliation: Chalmers tekniska högskola
Duration: 2021-01-04 – 2022-02-01
Classification: 10304 10403 10407


By use of electronic structure calculations we aim to provide an atomistic understanding of the microscopic processes that come into play in materials for energy applications. The various processes that are envisioned range from surface catalyzed reactions to photon-to-chemical energy transformation reactions. Density functional theory is able to, in most cases, predict how different materials, surfaces and molecules will preform when affected by the circumstances that apply for a specific process. This might for instance be the activity of a catalyst material.