We have made and continue to make contributions to following electronic structure packages

4 code projects in list

Find my Software projects on


Bitbucket

GitLab




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).  

(more…)

Read More


playground


qm_playground: Quantum dynamics made easy

Reinhard J. Maurer, 2016

Educational playground code for 1D and 2D quantum dynamics in model potentials.

(more…)

Read More


winak


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 .

(more…)

Read More


Coolvib


Coolvib: Vibrational cooling of adsorbates on metal surfaces

Reinhard J. Maurer, 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.

(more…)

Read More