Force calculation for orbital-dependent potentials with FP-(L)APW + lo basis sets Original Research Article

Within the linearized augmented plane-wave method for electronic structure calculations, a force expression was derived for such exchange–correlation energy functionals that lead to orbital-dependent potentials (e.g., image or hybrid methods). The forces were implemented into the WIEN2k code and were tested on systems containing strongly correlated d and f electrons. The results show that the expression leads to accurate atomic forces.