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


    ★ For molecules and nanoclusters

    ★ Manual and tutorial

    ★ tmole tutorial: tmole is a perl script to run Turbomole without using “define”.


AMBER - GPU version


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.