Georg Kresse

<i>Ab initio</i> Force Constant Approach to Phonon Dispersion Relations of Diamond and Graphite

The phonon dispersion relations of diamond and graphite are calculated using an ab initio force constant method. The force constants are calculated via a self-consistent superce...

From ultrasoft pseudopotentials to the projector augmented-wave method

The formal relationship between ultrasoft (US) Vanderbilt-type pseudopotentials and Bl\"ochl's projector augmented wave (PAW) method is derived. It is shown that the total energ...

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

<i>Ab initio</i>molecular dynamics for liquid metals

We present ab initio quantum-mechanical molecular-dynamics calculations based on the calculation of the electronic ground state and of the Hellmann-Feynman forces in the local-d...

<i>Ab initio</i>molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium

We present ab initio quantum-mechanical molecular-dynamics simulations of the liquid-metal--amorphous-semiconductor transition in Ge. Our simulations are based on (a) finite-tem...

Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set

We present an efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set. In the first part the applicatio...

<i>Ab initio</i>molecular dynamics for open-shell transition metals

We show that quantum-mechanical molecular-dynamics simulations in a finite-temperature local-density approximation based on the calculation of the electronic ground state and of...