James Gardner, Reinhard J. Maurer

Simulating nonadiabatic quantum dynamics using classical trajectory methods.

Coolvib: Vibrational cooling of adsorbates on metal surfaces

Reinhard J. Maurer and Mikhail Askerka, 2015

Using first order time dependent perturbation theory this code calculates the lifetime of adsorbate vibrations due to electron-hole pair excitations in the underlying substrate.

winak: Global optimization and materials structure search

Reinhard J. Maurer and Konstantin Krautgasser, 2016

Curvilinear delocalized coordinates and analysis tools are used to sample geometries of clusters, organic molecules, and condensed matter systems.

ΔSCF-DFT and MolPDOS in CASTEP

Reinhard J. Maurer and Karsten Reuter, 2016

This module in CASTEP enables to calculate approximate excited states in molecules and materials. It furthermore enables to calculate Molecular Orbital projected Density-of-States (MolPDOS).