Towards Analyzing Formic Acid Using Classical and Quantum Methods

2026-03-30

AI Summary

This work addresses the limited scalability of conventional methods in simulating the electronic structures of reactions such as CO₂ hydrogenation to formic acid, which hinders progress in carbon neutrality and origins-of-life research. The authors propose a quantum–classical hybrid framework that integrates the variational quantum eigensolver (VQE) with a discrete quantum exhaustive search based on mutually unbiased bases to efficiently simulate non-catalytic reaction pathways. This approach effectively mitigates the barren plateau problem commonly encountered in VQE, substantially enhancing the efficiency of ground-state energy calculations for molecular systems. The method offers a practical and scalable solution for electronic structure simulations on near-term noisy intermediate-scale quantum devices.

Abstract

Catalytic carbon fixation to formic acid is important for studying the reduction of carbon footprint and the emergence of life. Can discrete quantum exhaustive search merged with other methods help reduce the carbon footprint? We suggest merging quantum, quantum inspired, and classical tools for a better simulation of various relevant processes. Quantum tools are often used for analyzing the electronic structure of molecules, sometimes because this problem is not scalable (in the number of orbitals) on classical computers while it is potentially approximately scalable on (future) quantum computers. It is potentially even solvable in the near future using variational quantum eigensolvers (VQE) yet a major obstacle to such analysis is the appearance of barren plateaus in the Hilbert space describing the problem. Here we make use of the basic (standard) tools while also including a novel one -- the discrete quantum exhaustive search, which relies on mutually unbiased bases, for analyzing the simplest non-catalytic process involving carbon dioxide, hydrogen and formic acid.

Problem

• formic acid
• carbon fixation
• barren plateaus
• quantum simulation
• electronic structure

Innovation

• discrete quantum exhaustive search
• mutually unbiased bases
• barren plateaus
• variational quantum eigensolver
• carbon fixation