Transformation-free generation of a quasi-diabatic representation from the state-average orbital-optimized variational quantum eigensolver

• URL: http://arxiv.org/abs/2502.18194v1
• Date: Tue, 25 Feb 2025 13:33:27 GMT
• Title: Transformation-free generation of a quasi-diabatic representation from the state-average orbital-optimized variational quantum eigensolver
• Authors: Silvie Illésová, Martin Beseda, Saad Yalouz, Benjamin Lasorne, Bruno Senjean,
• Abstract summary: We examine the recent quantum-computing algorithm known as the state-average orbital-optimized variational quantum eigensolver (SA-OO-VQE)<n>We introduce intrinsic and residual descriptors of diabaticity and re-explore the definition and linear-algebra properties.
• Score: 0.0
• License: http://creativecommons.org/licenses/by/4.0/
• Abstract: In the present work, we examine how the recent quantum-computing algorithm known as the state-average orbital-optimized variational quantum eigensolver (SA-OO-VQE), viewed within the context of quantum chemistry as a type of multiconfiguration self-consistent field (MCSCF) electronic-structure approach, exhibits a propensity to produce an ab initio quasi-diabatic representation ``for free'' if considered as a least-transformed block-diagonalization procedure, as alluded to in our previous work [S. Yalouz et al., J. Chem. Theory Comput. 18 (2022) 776] and thoroughly assessed herein. To this end, we introduce intrinsic and residual descriptors of diabaticity and re-explore the definition and linear-algebra properties - as well as their consequences on the vibronic nonadiabatic couplings - of an optimal diabatic representation within this context, and how much one may deviate from it. Such considerations are illustrated numerically on the prototypical case of formaldimine, which presents a well-known conical intersection between its ground and first-excited singlet electronic states.

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