Quantum Computation for Predicting Electron and Phonon Properties of Solids

TL;DR

This paper demonstrates the application of variational quantum algorithms to predict electronic and phonon properties of solids using Wannier tight-binding Hamiltonians, advancing quantum computational materials science.

Contribution

It introduces a workflow for applying VQE and VQD to periodic solid-state materials and extends quantum algorithms to phonon calculations.

Findings

Successfully applied VQE-VQD to 1240 Wannier tight-binding Hamiltonians.

Accurately predicted electronic and phonon bandstructures of various solids.

Proposed workflow for integrating VQD with lattice Green's functions.

Abstract

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. Also, we discuss a workflow for using VQD with lattice Greens function that can be used for solving dynamical mean-field theory problems. The WTBH model solvers can be used for testing other quantum algorithms and models also.