Quantum algorithm for electronic band structures with local tight-binding orbitals.

ABSTRACT: While the main thrust of quantum computing research in materials science is to accurately measure the classically intractable electron correlation effects due to Coulomb repulsion, designing optimal quantum algorithms for simpler problems with well-understood solutions is a useful tactic to advance our quantum "toolbox". With this in mind, we consider the quantum calculation of a periodic system's single-electron band structure over a path through reciprocal space. Previous efforts have used the Variational Quantum Eigensolver algorithm to solve the energy of each band, which involves numerically optimizing the parameters of a variational quantum circuit to minimize a cost function, constructed as the expectation value of a Hamiltonian operator. Traditionally, a unique Hamiltonian operator

SUBMITTER: Sherbert K 

PROVIDER: S-EPMC9198033 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature