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

Journal of Chemical Theory and Computation arXiv:2302.10660

Authors: Jakob S. Kottmann, Francesco Scala

Efficient ways to prepare Fermionic ground states on quantum computers are in high demand, and different techniques have been developed over the past few 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 wave function. Based on selected model systems, we show how this leads to an 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.