Carl Mikael Frostenson, Elektronikmaterial och system

Huvudhandledare: Prof. Per Hyldgaard

Sammanfattning:

Are you curious about the latest advances in hybrid exchange-correlation functionals of the
van der Waals density functional (vdW-DF) method here at Chalmers?
This talk will delve into recent advancements and testing of analytical-hole range-
separated hybrid (RSH) vdW-DFs, which utilize screening of the Fock-exchange
component to provide improved characterizations of molecule, bulk, and surface systems.
I will focus on my work to test the progress of the vdW-DF description of metals,
semiconductors, and oxide materials as well as of my ongoing exploration of catalysis in a
porous zeolite. For the former, I will discuss tests of a stress formulation for spin vdW-DF
calculations. For the latter, a detailed account of the copper-oxide charge states is
necessary, which motivates the use of the latest general-purpose RSH vdW-DF, termed
vdW-DF2-ahbr.