Force calculation for orbital-dependent potentials with FP-(L)APW plus lo basis sets

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.. LDA + U or hybrid methods). The forces were implemented into the WIEN2k code and were tested oil systems containing strongly correlated d and f electrons. The results show that the expression leads to accurate atomic forces. (C) 2008 Elsevier B.V. All rights reserved.