Quantum mechanical calculations for nanoparticles

Density Functional Theory (DFT) for nanoparticle electronic structure

Ab initio molecular dynamics for nanoparticle thermal properties

Tight-binding models for large nanoparticle systems

Quantum Monte Carlo methods for nanoparticle ground states

Time-dependent DFT for nanoparticle optical responses

GW approximation for quasiparticle energies in nanoparticles

Configuration interaction for multiexciton states in nanoparticles

Hybrid QM/MM methods for nanoparticle-environment interactions

Spin-polarized DFT for magnetic nanoparticles