3 papers
cond-mat.mtrl-sci2026
An anisotropic functional for two-dimensional material systems
Michael Lorke
Density function theory is the workhorse of modern electronic structure theory. However, its accuracy in practical calculations is limited by the choice of the exchange-correlation…
cond-mat.mtrl-sci2026
Roadmap on Advancements of the FHI-aims Software Package
Joseph W. Abbott, Carlos Mera Acosta, Alaa Akkoush +203
Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accurac…
cond-mat.mtrl-sci2026
Quasiparticle level alignment in anthracene-MoS2 heterostructures
Hsin-Mei Ho, Michael Lorke, Peter Kratzer
Heterostructures composed of transition metal dichalcogenides (TMDCs) and organic molecules have been extensively explored for optoelectronic devices. To maximize their application…