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Publication

A Unified Benchmarking Study of Variational Quantum Eigensolver Ansatz for Molecular Electronic Structure Problems.

Julie Maria Raju; Abhoy Kole; Julen Larrucea; Kamalika Datta; Lennart Weingarten; Rolf Drechsler
In: Yeama Bangali; Chiara Stephan; Anne-Sophie Tombeil (Hrsg.). Symposium FTQC4NSc - Fault-Tolerant Quantum Computing for Natural Sciences. Fault-Tolerant Quantum Computing for Natural Sciences (Symposium FTQC4NSc-2026), July 6-8, Heilbronn, Germany, Page 50, Fraunhofer IAO, 2026.

Abstract

The Variational Quantum Eigensolver (VQE) has emerged as one of the prominent methods to solve the electronic structure calculations on Noisy-Intermediate scale quantum(NISQ) devices. Despite significant improvement in ansatz design, selecting an optimal ansatz remains a non-trivial task. Existing approaches including chemically inspired ansatz, adaptive schemes and hardware efficient ansätze (HEA) lack a unified comparison. This gap makes the scalability and trade-offs of each method unclear for varying molecular sizes. In this work, we present a comprehensive benchmarking study that evaluates UCCSD, Adapt-VQE and HEA including excitation preserving ansatz under a unified framework. Our analysis focuses on their performance across molecular systems with varying size, evaluating accuracy, circuit depth, and resource requirements under realistic NISQ constraints. This study provides insights into selecting ansatz architectures in VQE, making more resource-efficient quantum simulations on near-term quantum hardware.