Solid state electronic calculations

Classical empirical potentials

Electrostatic models

NEGF method for two-probe systems

Surface Green's function method for single surfaces

Quantum-mechanical computational methods

Semi empirical calculations

Energy calculations

Chemical reaction modeling

Spectral and ONIOM calculations

Hartree-Fock/DFT & TD~DFT calculations

Solvation Models and Molecular Dynamics

Structure relaxation modeling

Magnetism calculations

Many-body perturbation theory

Optical/dielectric properties calculations

Berry phases identification

Compute the band structure using a hybrid functional