A modular quantum-classical framework for simulating chemical reaction pathways accurately

TL;DR

This paper introduces a modular quantum-classical framework for accurately simulating chemical reaction pathways, enabling detailed study of molecular transformations with potential applications in pharmaceuticals and chemical industries.

Contribution

The work presents a novel hybrid approach for simulating reaction pathways, focusing on accurate energy gradient computations and molecular geometry optimization.

Findings

Successfully traced isomerization pathways of small organic molecules

Framework demonstrates high accuracy in reaction pathway simulations

Applicable to active molecules in pharma and chemical industries

Abstract

A lot of progress has been made in recent times for simulating accurately the ground state energy of small molecules and their potential energy surface, using quantum-classical hybrid computing architecture. While these single point energy calculations are a significant milestone for quantum chemistry simulation on quantum hardware, a similarly important application is to trace accurately the reaction pathway of various chemical transformations. Such computations require accurate determination of the equilibrium or lowest energy molecular geometry, either by computing energy gradients with respect to the molecule's nuclear coordinates or perturbative distortion of the molecular configuration. In this work, we present a modular quantum-classical hybrid framework, to accurately simulate chemical reaction pathway of various kinds of molecular reactions. We demonstrate our framework by accurately tracing the isomerization pathway for small organic molecules. This framework can now be readily applied to study other 'active' molecules from the pharma and chemical industries.