Alessandro Erba

Oct 16, 2023 | link.aps.org | Jacques K. Desmarais |Dipartimento di Chimica |Università di Torino |Alessandro Erba

Analytical gradients of the total energy are worked out for local density, generalized-gradient, and hybrid approximations to generalized Kohn-Sham spin-current density functional theory (SCDFT) of materials. It is shown that gradients can be determined analytically, in a two-component framework, including spin-orbit coupling (SOC), with high accuracy.