The main codes used in our group are:
★ VASP (Vienna Ab Initio Simulation Package):
★ For solids and surfaces
★ Check out VASP website for the manual, workshop materials, and hands-on exercises
★ Turbomole
★ For molecules and nanoclusters
★ tmole tutorial: tmole is a perl script to run Turbomole without using “define”.
★ LAMMPS
★ AMBER - GPU version
★ Gromacs
Software for structure generation and processing
★ Molden: a pre- and post processing program of molecular and electronic structure
★ ACD Labs ChemSketch Freeware: a drawing package that allows you to draw chemical structures including organics, organometallics, polymers, and Markush structures.
Other codes of interest:
★ Joint DFT code for the electrified interface
★ Ravishankar Sundararaman’s site on JDFT
★ Structure prediction
★ CALYPSO - Crystal structure AnaLYsis by Particle Swarm Optimization.