arXiv:2403.09624 · Journal of Chemical Theory and Computation

Physically Motivated Improvements of Variational Quantum Eigensolvers

Nonia Vaquero-Sabater, Abel Carreras, Román Orús, Nicholas J. Mayhall, David Casanova

Published Jun 10, 2024• 12 citations

Abstract

High Resolution Image Download MS PowerPoint Slide The adaptive derivative-assembled pseudo-Trotter variational quantum eigensolver (ADAPT-VQE) has emerged as a pivotal promising approach for electronic structure challenges in quantum chemistry with noisy quantum devices. Nevertheless, to surmount existing technological constraints, this study endeavors to enhance ADAPT-VQE’s efficacy. Leveraging insights from the electronic structure theory, we concentrate on optimizing state preparation without added computational burden and guiding ansatz expansion to yield more concise wave functions with expedited convergence toward exact solutions. These advancements culminate in shallower circuits and, as demonstrated, reduced measurement requirements. This research delineates these enhancements and assesses their performance across mono, di, and tridimensional arrangements of H 4 models, as well as in the water molecule. Ultimately, this work attests to the viability of physically motivated strategies in fortifying ADAPT-VQE’s efficiency, marking a significant stride in quantum chemistry simulations.

DOI: 10.1021/acs.jctc.4c00329

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