Quantum computation of silicon electronic band structure

TL;DR

This paper demonstrates the first quantum computation of silicon's electronic band structure using minimal depth circuits and the variational quantum eigensolver, extending quantum chemistry methods to periodic solids.

Contribution

It introduces a novel application of quantum chemistry techniques to calculate properties of periodic solids, specifically silicon, with minimal depth quantum circuits.

Findings

Successfully computed silicon's band structure on a quantum machine.

Extended quantum chemistry methods to periodic solid-state systems.

Performed experiments on cloud-based quantum platforms.

Abstract

Development of quantum architectures during the last decade has inspired hybrid classical-quantum algorithms in physics and quantum chemistry that promise simulations of fermionic systems beyond the capability of modern classical computers, even before the era of quantum computing fully arrives. Strong research efforts have been recently made to obtain minimal depth quantum circuits which could accurately represent chemical systems. Here, we show that unprecedented methods used in quantum chemistry, designed to simulate molecules on quantum processors, can be extended to calculate properties of periodic solids. In particular, we present minimal depth circuits implementing the variational quantum eigensolver algorithm and successfully use it to compute the band structure of silicon on a quantum machine for the first time. We are convinced that the presented quantum experiments performed on cloud-based platforms will stimulate more intense studies towards scalable electronic structure computation of advanced quantum materials.