Projector augmented wave method:ab initio molecular dynamics with full wave functions

The Projector Augmented Wave Method: ab-initio molecular dynamics with full wave functions

A brief introduction to the projector augmented wave method is given and recent developments are reviewed. The projector augmented wave method is an all-electron method for efficient ab-initio molecular dynamics simulations with full wave functions. It extends and combines the traditions of existing augmented wave methods and the pseudopotential approach. Without sacrificing efficiency, the PAW...

Ab initio nonequilibrium quantum transport and forces with the real-space projector augmented wave method

Ab initio molecular dynamics with correlated molecular wave functions: Generalized valence bond molecular dynamics and simulated annealing

We present an ab initio molecular dynamics algorithm at the generalized valence bond level. It does not need a precalculated potential energy surface or model Hamiltonian; instead the nuclei move according to first principles forces derived from the electronic wave function which in turn follows the movement of the nuclei. This technique includes the dominant static electron correlations, it ca...

Ab initio treatment of noncollinear magnets with the full-potential linearized augmented plane wave method

The massively parallelized full-potential linearized augmented plane-wave bulk and film program FLEUR for first-principles calculations in the context of density functional theory was adapted to allow calculations of materials with complex magnetic structures—i.e., with noncollinear spin arrangements and incommensurate spin spirals. The method developed makes no shape approximation to the charg...

Real-space grid implementation of the projector augmented wave method