1 code implementation • 7 May 2020 • Mauricio Chagas da Silva, Michael Lorke, Bálint Aradi, Meisam Farzalipour Tabriz, Thomas Frauenheim, Angel Rubio, Dario Rocca, Peter Deák
Supercell models are often used to calculate the electronic structure of local perturbations from the ideal periodicity in the bulk or on the surface of a crystal or in wires.
Materials Science
no code implementations • 19 Jul 2019 • Michael Lorke, Peter Deák, Thomas Frauenheim
The performance of density functional theory depends largely on the approximation applied for the exchange functional.
Materials Science Computational Physics
