Solvent distribution effects on quantum chemical calculations with quantum computers

TL;DR

This paper introduces a hybrid quantum-classical method, 3D-RISM-VQE, to analyze solvent effects on quantum chemical calculations, showing that solvent presence does not significantly impact computational efficiency.

Contribution

The paper develops and applies a novel 3D-RISM-VQE method that analytically accounts for solvent distribution effects in quantum chemistry calculations on quantum computers.

Findings

Solvent effects do not significantly alter quantum calculation efficiency.

The method accurately computes solvent distribution functions.

Analysis of energy components in aqueous solutions.

Abstract

We present a combination of three-dimensional reference interaction site model self-consistent field (3D-RISM-SCF) theory and the variational quantum eigensolver (VQE) to consider the solvent distribution effects within the framework of quantum-classical hybrid computing. The present method, 3D-RISM-VQE, does not include any statistical errors from the solvent configuration sampling owing to the analytical treatment of the statistical solvent distribution. We apply 3D-RISM-VQE to compute the spatial distribution functions of solvent water around a water molecule, the potential and Helmholtz energy curves of NaCl, and to conduct Helmholtz energy component analysis of H$_2$O and NH$_4^+$. Moreover, we utilize 3D-RISM-VQE to analyze the extent to which solvent effects alter the efficiency of quantum calculations compared with calculations in the gas phase using the $L^1$-norms of molecular electronic Hamiltonians. Our results demonstrate that the efficiency of quantum chemical calculations on a quantum computer in solution is virtually the same as in the gas phase.