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Software


Coolvib: Vibrational cooling of adsorbates on metal surfaces

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.

Fri 31 August 2018, 14:54

winak: Global optimization and materials structure search

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.

Tue 19 September 2017, 10:00 | Tags: global optimization, basin hopping, curvilinear coordinates

qm_playground: Quantum dynamics made easy

qm_playground: Quantum dynamics made easy

Reinhard J. Maurer, 2016

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

Tue 19 September 2017, 09:51 | Tags: quantum dynamics

ΔSCF-DFT and MolPDOS in CASTEP

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).

Tue 19 September 2017, 09:49