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 on systems containing strongly correlated d and f electrons. The results show that the expression leads to accurate atomic forces.
- Computational materials science
- Density functional theory
- Strongly correlated materials
- Structure optimization
ASJC Scopus subject areas
- Hardware and Architecture
- Physics and Astronomy(all)