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 and time dependent density functional theory methods (WEST), and quantum simulations based on quantum embedding techniques, carried out both on classical and quantum architectures. In addition we develop methods to predict coherence properties of defects in solids (pyCCE) and and photon mediated energy transfer from first principles (pyRET).

Within the MICCoM center we also develop Python libraries for the analysis and use of data obtained in molecular dynamics simulations and electronic structure calculations, including the PyZFS, PyEPFD, and PyPL packages. PyZFS is used for the calculation of the zero-field splitting (ZFS) tensor, D, of molecules and solids, based on wavefunctions obtained from density functional theory calculations. PyEPFD is a Python library to compute electron-phonon interactions from finite displacements (using either frozen phonon or stochastic methods) and to analyze molecular dynamics trajectories and determine electron-phonon interactions. PyPL computes vibrationally resolved optical spectra of point defects using atomic positions and phonons obtained from DFT calculations.