The Crystal program for quantum-mechanical simulations of materials has been bridging the
realm of molecular quantum chemistry to the realm of solid state physics for many years …

Transition metal oxides (TMOs) have remarkable physicochemical properties, are non-toxic,
and have low cost and high annual production, thus they are commonly studied for various …

CRYSTALpytools is an open source Python project available on GitHub that implements a
user-friendly interface to the Crystal code for quantum-mechanical condensed matter …

The Rashba spin splitting in uniaxial, inversion-asymmetric materials has attracted
considerable interest for spintronic applications. The most widely used theoretical framework …

Spin-current density functional theory (SCDFT) is a formally exact framework designed to
handle the treatment of interacting many-electron systems including spin-orbit coupling …

Analytical gradients of the total energy are worked out for local density, generalized-
gradient, and hybrid approximations to generalized Kohn-Sham spin-current density …

An analysis of orbital magnetization in insulators is provided. It is shown that a previously
proposed electronic orbital angular-momentum operator generalizes the “modern theory of …

A previously proposed noncanonical coupled-perturbed Kohn–Sham density functional
theory (KS-DFT)/Hartree–Fock (HF) treatment for spin–orbit coupling is here generalized to …

The prominence of density functional theory in the field of electronic structure computation
stems from its ability to usefully balance accuracy and computational effort. At the base of …

We develop a perturbation theory for solving the many-body Dirac equation within a given
relativistic effective-core potential approximation. Starting from a scalar-relativistic …