Physically motivated improvements of Variational Quantum Eigensolvers

Abstract

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 electronic structure theory, we concentrate on optimizing state preparation without added computational burden and guiding ansatz expansion to yield more concise wavefunctions 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 H4 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.

References in corpus (7)

• Array Programming with NumPy
• The Variational Quantum Eigensolver: a review of methods and best practices
• Simulating chemistry using quantum computers
• ADAPT-VQE is insensitive to rough parameter landscapes and barren plateaus
• Overlap-ADAPT-VQE: Practical Quantum Chemistry on Quantum Computers via Overlap-Guided Compact Ansätze
• TETRIS-ADAPT-VQE: An adaptive algorithm that yields shallower, denser circuit ansätze
• A self-consistent field approach for the variational quantum eigensolver: orbital optimization goes adaptive

Cited by in corpus (6)

• Quantum algorithms for scientific computing
• Determining the N-representability of a reduced density matrix via unitary evolution and stochastic sampling
• Simulating electronic structure on bosonic quantum computers
• Limitations of Quantum Hardware for Molecular Energy Estimation Using VQE
• Determining the ensemble N-representability of Reduced Density Matrices
• Variational Quantum Subspace Construction via Symmetry-Preserving Cost Functions