Many-body analysis on top of DFT calculations for Bader charge analysis and geometry optimization

Abstract

Quantum chemistry and condensed matter physics are among the most promising applications of quantum computers. Further, estimating properties of materials is crucial to evaluate their industrial applications. Dopyqo bridges the gap between DFT and many-body simulations of periodic systems by building many-body Hamiltonians and solving them using classical and quantum algorithms. The Hamiltonians are computed from Kohn-Sham orbitals obtained from a prior Quantum ESPRESSO2 DFT calculation. We present the usefulness of Dopyqo by performing geometry optimization and calculating partial atomic charges for strongly correlated systems and comparing them to DFT and DFT+U.