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. Our methodological developments are carried out within the Midwest Integrated Center for Computational Materials (MICCoM).

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

• Quantum Embedding and Quantum Simulations