Shortcuts for Adiabatic and Variational Algorithms in Molecular Simulation

TL;DR

This paper enhances quantum molecular simulations by integrating shortcuts-to-adiabaticity techniques into adiabatic and variational algorithms, reducing circuit depth and improving convergence for near-term quantum devices.

Contribution

It introduces counter-diabatic driving and gauge ansatz methods to accelerate adiabatic evolution and improve variational algorithm efficiency in quantum chemistry.

Findings

Achieves comparable accuracy with fewer parameters

Reduces circuit depth in variational algorithms

Enhances potential for material science and drug discovery applications

Abstract

Quantum algorithms are prominent in the pursuit of achieving quantum advantage in various computational tasks. However, addressing challenges, such as limited qubit coherence and high error rate in near-term devices, requires extensive efforts. In this paper, we present a substantial stride in quantum chemistry by integrating shortcuts-to-adiabaticity techniques into adiabatic and variational algorithms for calculating the molecular ground state. Our approach includes the counter-diabatic driving that accelerates adiabatic evolution by mitigating adiabatic errors. Additionally, we introduce the counter-diabatic terms as the adiabatic gauge ansatz for the variational quantum eigensolver, which exhibits favorable convergence properties with a fewer number of parameters, thereby reducing the circuit depth. Our approach achieves comparable accuracy to other established ansatzes, while enhancing the potential for applications in material science, drug discovery, and molecular simulations.