Integration of Variational Quantum Algorithms into Atomistic Simulation Workflows
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Quantum Physics arXiv:2602.02695 (quant-ph) [Submitted on 2 Feb 2026] Title:Integration of Variational Quantum Algorithms into Atomistic Simulation Workflows Authors:Wilke Dononelli View a PDF of the paper titled Integration of Variational Quantum Algorithms into Atomistic Simulation Workflows, by Wilke Dononelli View PDF HTML (experimental) Abstract:In this work, we present the integration of Qiskit Nature's quantum chemistry solvers into the Atomic Simulation Environment (ASE), enabling hybrid quantum-classical workflows for force-driven atomistic simulations. This coupling allows the use of the Variational Quantum Eigensolver (VQE) and its adaptive variant (ADAPT-VQE) not only for ground-state energy calculations, but also for geometry optimisation, vibrational frequency analysis, strain evaluation, and molecular dynamics, all managed through ASE's calculator interface. By applying ADAPT-VQE to multi-electron systems such as BeH2, we obtain vibrational and structural properties in close agreement with high-level classical CCSD calculations within the same minimal basis. These results demonstrate that adaptive variational quantum algorithms can deliver stable and chemically meaningful forces within an atomistic modelling workflow, enabling downstream applications such as molecular dynamics and active-learning accelerated simulations. Subjects: Quantum Physics (quant-ph); Mathematical Physics (math-ph) Cite as: arXiv:2602.02695 [quant-ph] (or arXiv:2602.02695v1 [quant-ph] for this version) https://doi.org/10.48550/arXiv.2602.02695 Focus to learn more arXiv-issued DOI via DataCite (pending registration) Submission history From: Wilke Dononelli [view email] [v1] Mon, 2 Feb 2026 19:08:28 UTC (729 KB) Full-text links: Access Paper: View a PDF of the paper titled Integration of Variational Quantum Algorithms into Atomistic Simulation Workflows, by Wilke DononelliView PDFHTML (experimental)TeX Source view license Current browse context: quant-ph new | recent | 2026-02 Change to browse by: math math-ph math.MP References & Citations INSPIRE HEP NASA ADSGoogle Scholar Semantic Scholar export BibTeX citation Loading... BibTeX formatted citation × loading... Data provided by: Bookmark Bibliographic Tools Bibliographic and Citation Tools Bibliographic Explorer Toggle Bibliographic Explorer (What is the Explorer?) Connected Papers Toggle Connected Papers (What is Connected Papers?) Litmaps Toggle Litmaps (What is Litmaps?) scite.ai Toggle scite Smart Citations (What are Smart Citations?) Code, Data, Media Code, Data and Media Associated with this Article alphaXiv Toggle alphaXiv (What is alphaXiv?) Links to Code Toggle CatalyzeX Code Finder for Papers (What is CatalyzeX?) DagsHub Toggle DagsHub (What is DagsHub?) GotitPub Toggle Gotit.pub (What is GotitPub?) Huggingface Toggle Hugging Face (What is Huggingface?) Links to Code Toggle Papers with Code (What is Papers with Code?) ScienceCast Toggle ScienceCast (What is ScienceCast?) Demos Demos Replicate Toggle Replicate (What is Replicate?) Spaces Toggle Hugging Face Spaces (What is Spaces?) Spaces Toggle TXYZ.AI (What is TXYZ.AI?) Related Papers Recommenders and Search Tools Link to Influence Flower Influence Flower (What are Influence Flowers?) Core recommender toggle CORE Recommender (What is CORE?) Author Venue Institution Topic About arXivLabs arXivLabs: experimental projects with community collaborators arXivLabs is a framework that allows collaborators to develop and share new arXiv features directly on our website. Both individuals and organizations that work with arXivLabs have embraced and accepted our values of openness, community, excellence, and user data privacy. arXiv is committed to these values and only works with partners that adhere to them. Have an idea for a project that will add value for arXiv's community? Learn more about arXivLabs. Which authors of this paper are endorsers? | Disable MathJax (What is MathJax?)