Variational Quantum Simulation of Chemical Dynamics with Quantum Computers

TL;DR

This paper introduces a variational quantum simulation method for chemical dynamics suitable for NISQ devices, using a low-energy subspace approach to reduce measurement costs and enable practical quantum simulations of complex molecular processes.

Contribution

The authors propose a subspace expansion method that projects the Hamiltonian onto low-energy eigenstates, significantly reducing measurement complexity for simulating chemical dynamics on NISQ hardware.

Findings

Measurement cost grows polynomially with system dimensionality.

The approach effectively simulates chemical dynamics under intense laser fields.

Numerical examples demonstrate feasibility on NISQ devices.

Abstract

Classical simulation of real-space quantum dynamics is challenging due to the exponential scaling of computational cost with system dimensions. Quantum computer offers the potential to simulate quantum dynamics with polynomial complexity; however, existing quantum algorithms based on the split-operator techniques require large-scale fault-tolerant quantum computers that remain elusive in the near future. Here we present variational simulations of real-space quantum dynamics suitable for implementation in Noisy Intermediate-Scale Quantum (NISQ) devices. The Hamiltonian is first encoded onto qubits using a discrete variable representation (DVR) and binary encoding scheme. We show that direct application of real-time variational quantum algorithm based on the McLachlan's principle is inefficient as the measurement cost grows exponentially with the qubit number for general potential energy and extremely small time-step size is required to achieve accurate results. Motivated by the insights that most chemical dynamics occur in the low energy subspace, we propose a subspace expansion method by projecting the total Hamiltonian, including the time-dependent driving field, onto the system low-energy eigenstate subspace using quantum computers, the exact quantum dynamics within the subspace can then be solved classically. We show that the measurement cost of the subspace approach grows polynomially with dimensionality for general potential energy. Our numerical examples demonstrate the capability of our approach, even under intense laser fields. Our work opens the possibility of simulating chemical dynamics with NISQ hardware.