Virtual Talk: Numerical methods for scattering and resonance properties in molecules and solids

Antoine Levitt
Institut National de Recherche en Informatique Automatique (INRIA)

The problem of discretizing continuum states appears in a number of contexts in electronic structure: scattering problems, photo-ionization cross-sections, resonances, etc. The numerical challenge is to represent extended states using finite computational domains. I will present a recent effort to understand these problems mathematically (with M-S. Dupuy) and numerical methods to compute these properties efficiently (with I. Duchemin, L. Genovese, E. Letournel and S. Ruget), with example applications in condensed matter physics and chemistry.

Back to Workshop III: Large-Scale Certified Numerical Methods in Quantum Mechanics