Multiconfigurational studies of surface chemistry
Title: Multiconfigurational studies of surface chemistry
SNIC Project: SNIC 2020/13-102
Project Type: SNIC Small Compute
Principal Investigator: Ernst Larsson <ernst_dennis.larsson@teokem.lu.se>
Affiliation: Lunds universitet
Duration: 2020-11-03 – 2021-12-01
Classification: 10407
Keywords:

Abstract

Catalytical processes on complex oxide surfaces are important for industrial application, ranging from the pharmaceutical to the automobile applications. Accurate determinations of catalytical pathways require a multiscale approach."Simpler" methods can be used to scan for important intermediate (though, for eaxmple, periodic DFT in CP2K). Once obtained, there intermediate can be further scutrinised for accurate energetics via higher level methods (such as ab initio methods in OpenMolcas, interfaced to a DMRG code) In this project, novel methods for applying high level methods to surface would be used in combination with CP2K calculations for determining reaction pathways on industrially important materials.