Quantum Computation for Predicting Electron and Phonon Properties of Solids

Understand

Quantum chemistry is one of the most promising near-term applications of quantum computers.

• Quantum algorithms such as variational quantum eigen solver (VQE) and variational quantum deflation (VQD) algorithms have been mainly applied for molecular systems and there is a need to implement such methods for periodic solids.
• Using Wannier tight-binding Hamiltonian (WTBH) approaches, we demonstrate the application of VQE and VQD to accurately predict both electronic and phonon bandstructure properties of several elemental as well as multi-component solid-state materials.
• We apply VQE-VQD calculations for 307 spin-orbit coupling based electronic WTBHs and 933 finite-difference based phonon WTBHs.