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

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

Competing structural and magnetic effects in small iron clusters

We present new results of ab initio total-energy calculations of small iron clusters, Fen with 2 6 n 6 15, in which structural JahnTeller like distortion and competing non-collinear and collinear magnetic moments have been taken care of simultaneously. We used the density-functional method that employs pseudopotentials and the projector augmented wave method. The full relaxation of the atoms wi...

Quasiatomic orbitals for ab initio tight-binding analysis

Wave functions obtained from plane-wave density-functional theory (DFT) calculations using normconserving pseudopotential, ultrasoft pseudopotential, or projector augmented-wave method are efficiently and robustly transformed into a set of spatially localized nonorthogonal quasiatomic orbitals (QOs) with pseudoangular momentum quantum numbers. We demonstrate that these minimal-basis orbitals ca...

Ab-initio simulations of materials using VASP: Density-functional theory and beyond

During the past decade, computer simulations based on a quantum-mechanical description of the interactions between electrons and between electrons and atomic nuclei have developed an increasingly important impact on solid-state physics and chemistry and on materials science-promoting not only a deeper understanding, but also the possibility to contribute significantly to materials design for fu...

Ab initio melting curve of molybdenum by the phase coexistence method.

Ab initio calculations of the melting curve of molybdenum for the pressure range 0-400 GPa are reported. The calculations employ density functional theory (DFT) with the Perdew-Burke-Ernzerhof exchange-correlation functional in the projector augmented wave (PAW) implementation. Tests are presented showing that these techniques accurately reproduce experimental data on low-temperature body-cente...