Methods and Codes

We develop methods based on quantum mechanics as well as software to understand and predict the properties of molecules and condensed systems at the microscopic scale. We focus on first principles molecular dynamics (Qbox), many body perturbation theory methods (WEST), and quantum simulations based on quantum embedding techniques, carried out both on classical and quantum architecture. In addition we develop methods to predict coherence properties of defects in solids.

• First principles molecular dynamics (FPMD) &
  Many body perturbation theory (MBPT)

• Quantum Embedding and Quantum Simulations

• Quantum Dynamics and Decoherence of Spin-defects