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 • 22 Apr 2016 • Bastien Mussard, Dario Rocca, Georg Jansen, Janos Angyan
Starting from the general expression for the ground state correlation energy in the adiabatic connection fluctuation dissipation theorem (ACFDT) framework, it is shown that the dielectric matrix formulation, which is usually applied to calculate the direct random phase approximation (dRPA) correlation energy, can be used for alternative RPA expressions including exchange effects.
Chemical Physics
