Devis Di Tommaso
research group

Computational chemistry codes

Electronic Structure

• CP2K Mixed Gaussian and plane waves, DFT

• Gaussian09 Gaussian basis, DFT / HF / post-HF

• NWChem Gaussian and Plane wave basis, DFT / HF / post-HF

• Quantum-ESPRESSO Plane wave basis, DFT / HF / GW

• VASP Plane wave basis, DFT / HF / GW

• CASTEP Plane wave basis, DFT

Interatomic potentials

• GULP General purpose code for lattice dynamics

Classical Molecular Dynamics

• DL_POLY General purpose classical molecular dynamics simulation software

• GROMACS Massively parallel classical molecular dynamics code

Molecular visualization programs

• VMD Visual molecular dynamics

• Materials Studio A commercial software product for simulating and modeling materials

• CrystalMaker A powerful visualization software for crystalline (and molecular) materials.

Facilities

We have access to the following high-performance computing (HPC) facilities:

• Apocrita (QMUL Cluster)

• Thomas (MMM Hub)

• Young (MMM Hub)

• Archer (UK National Supercomputer)