A Quantum Algorithmic Approach to Multiconfigurational Valence Bond Theory: Insights from Interpretable Circuit Design

TL;DR

This paper introduces an interpretable quantum circuit design combined with an effective basis approach to optimize multiconfigurational valence bond wavefunctions, providing explainable insights and improved efficiency for fermionic ground state preparation.

Contribution

It presents a novel, interpretable quantum algorithmic method that enhances multiconfigurational valence bond theory with better resource efficiency and explainability.

Findings

Outperforms related methods in basis size and quantum resources

Provides explainable performance insights for model systems

Demonstrates efficiency in fermionic ground state preparation

Abstract

Efficient ways to prepare fermionic ground states on quantum computers are in high demand and different techniques have been developed over the last years. Despite having a vast set of methods, it is still unclear which method performs well for which system. In this work, we combine interpretable circuit designs with an effective basis approach in order to optimize a multiconfigurational valence bond wavefunction. Based on selected model systems, we show how this leads to explainable performance. We demonstrate that the developed methodology outperforms related methods in terms of the size of the effective basis as well as individual quantum resources for the involved circuits.