TU Wien

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...

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...

Bioconductor: open software development for computational biology and bioinformatics

<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...

The representative concentration pathways: an overview

This paper summarizes the development process and main characteristics of the Representative Concentration Pathways (RCPs), a set of four new pathways developed for the climate ...

The next generation of scenarios for climate change research and assessment

WIEN2k: An Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties