Electronic Structure Calculations using Quantum Computing

TL;DR

This paper introduces a hybrid classical-quantum algorithm using VQE for electronic structure calculations, achieving comparable accuracy to traditional methods with fewer resources, thus advancing quantum computing applications in physics.

Contribution

It presents a novel hybrid quantum-classical approach employing VQE to efficiently compute electronic structures, reducing resource requirements compared to classical methods.

Findings

Similar accuracy to Density Functional Theory and Hartree-Fock

Reduced computational resources needed

Potential to accelerate material development

Abstract

The computation of electronic structure properties at the quantum level is a crucial aspect of modern physics research. However, conventional methods can be computationally demanding for larger, more complex systems. To address this issue, we present a hybrid Classical-Quantum computational procedure that uses the Variational Quantum Eigensolver (VQE) algorithm. By mapping the quantum system to a set of qubits and utilising a quantum circuit to prepare the ground state wavefunction, our algorithm offers a streamlined process requiring fewer computational resources than classical methods. Our algorithm demonstrated similar accuracy in rigorous comparisons with conventional electronic structure methods, such as Density Functional Theory and Hartree-Fock Theory, on a range of molecules while utilising significantly fewer resources. These results indicate the potential of the algorithm to expedite the development of new materials and technologies. This work paves the way for overcoming the computational challenges of electronic structure calculations. It demonstrates the transformative impact of quantum computing on advancing our understanding of complex quantum systems.