We have made and continue to make contributions
Find our software projects on GitHub
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