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Chemical Physics

Physics

Computer codes

We have access to several codes for electronic structure calculations and ab initio molecular dynamics.

Dmol3 – localized numerical basis set (license held by Henrik) (http://accelrys.com/products/datasheets/dmol3.pdf)

CASTEP – plane-wave pseudopotential code (license held by Henrik) (http://accelrys.com/products/datasheets/castep.pdf)

VASP – plane-wave pseudopotential or PAW (license held by Henrik) (http://www.vasp.at)

CPMD - plane-wave pseudopotential code for ab initio MD (http://www.cpmd.org)

GPAW – real space implementation of the PAW method (https://wiki.fysik.dtu.dk/gpaw/index.html)

DACAPO - plane-wave pseudopotential code (https://wiki.fysik.dtu.dk/dacapo)

Quantum Espresso - plane-wave pseudopotential or PAW (http://www.quantum-espresso.org)

Published: Fri 03 May 2013.