Dopyqo: Enabling Quantum Algorithms for Material Simulation

Kurzfassung

Dopyqo bridges the gap between DFT and many-body simulations of periodic systems by building many-body Hamiltonians and providing tools for solving them using classical and quantum algorithms. The Hamiltonians are computed from Kohn-Sham orbitals obtained from a prior Quantum ESPRESSO DFT calculation. The calculated Hamiltonians can be used in conjunction with any other quantum computing framework or algorithm. We present the usefulness of Dopyqo on its own by performing geometry optimization and calculating partial atomic charges for strongly correlated systems and comparing them to DFT and DFT+U.