Numerical Methods

Methods for ab-initio density functional theory (DFT) electronic structure calculations

• Plane wave pseudopotential method : Vienna ab-initio simulation package (VASP)
• Quantum transition state theory : VASP module for the nudged elastic band (NEB) method
• Open source DFT project : ABINIT
• FHI98PP Pseudopotential generator
• Vanderbilt Ultrasoft Pseudopotential generator
• Atompaw and Pwpaw Pseudopotential generators

Methods for molecular dynamics calculations

• FHI98md Fritz-Haber Institute der Max-Planck-Gesellschaft

Methods for kinetic Monte Carlo calculations

Analysis and Graphics

VASP plugins for VMD

• VASP plugins for VMD is a VASP data read module for VMD.
• Requirements: VMD, ImageMagik, netpbm, ffmpeg, OpenGL

Vasp3d

• Vasp3d is a python module to visualize the VASP results (by Christian Mosch)
• Requirements : Python,  VTK library,  Python numeric module

Computer Resources

Computing Power

• TheoChem Cluster
• Leibniz-Rechenzentrum (lrz) München
• Kommunikations- und Informationszentrum (kiz) Universität Ulm

Misc. Download Stuffs

• Logo of Universität Ulm (kiz homepage, German)
• Logo of TheoChem (various format)
• Personal homepage template for TheoChem members (gzipped) | Brief instruction
• Business card for members of Universität Ulm  (kiz homepage, German)