ViBra: Configuration Interaction for Anharmonic Vibrational Spectroscopy and Quantum-Sampled Configuration Spaces

Quantum Physics arXiv:2607.22850 (quant-ph) [Submitted on 24 Jul 2026] Title:ViBra: Configuration Interaction for Anharmonic Vibrational Spectroscopy and Quantum-Sampled Configuration Spaces Authors:Raphael F. Ligorio, Marco Antonio Barroca, Alan Duriez, Mathias B. Steiner View a PDF of the paper titled ViBra: Configuration Interaction for Anharmonic Vibrational Spectroscopy and Quantum-Sampled Configuration Spaces, by Raphael F. Ligorio and 3 other authors View PDF HTML (experimental) Abstract:Quantum-centric workflows are a promising route to improving the accuracy of property predictions in computational chemistry and materials science. By integrating quantum sampling algorithms with classical solvers, electronic structure calculations have recently demonstrated their potential even on noisy intermediate-scale quantum devices. In principle, the method of Vibrational Configuration Interaction (VCI) is suitable for integration with quantum sampling algorithms as well. However, demonstrations of computational workflows for quantum-centric, vibrational property predictions are still lacking. Here, we introduce a methodology for performing anharmonic vibrational structure calculations that can be deployed in a hybrid, quantum-classical mode. Starting from a quartic force field, the approach combines a Vibrational Self-Consistent Field (VSCF) with VCI in either Full, Selected (S-VCI), or Symmetry-Adapted (SA-VCI) mode. In S-VCI, an Epstein-Nesbet perturbative screening significantly reduces the configuration space while retaining high predictive accuracy. A state-list input enables the integration of externally generated vibrational configurations as a seed space. As a proof-of-concept, we demonstrate a hybrid, quantum-classical computational workflow, in which a quantum sampling algorithm provides the seed. Our vibrational wave function analysis package ViBra, equipped with a graphical interface, is available at this https URL. Comments: Subjects: Quantum Physics (quant-ph); Chemical Physics (physics.chem-ph); Computational Physics (physics.comp-ph) Cite as: arXiv:2607.22850 [quant-ph] (or arXiv:2607.22850v1 [quant-ph] for this version) https://doi.org/10.48550/arXiv.2607.22850 Focus to learn more arXiv-issued DOI via DataCite (pending registration) Submission history From: Marco Antonio Barroca [view email] [v1] Fri, 24 Jul 2026 18:44:14 UTC (4,472 KB) Full-text links: Access Paper: View a PDF of the paper titled ViBra: Configuration Interaction for Anharmonic Vibrational Spectroscopy and Quantum-Sampled Configuration Spaces, by Raphael F. Ligorio and 3 other authorsView PDFHTML (experimental)TeX Source view license Current browse context: quant-ph new | recent | 2026-07 Change to browse by: physics physics.chem-ph physics.comp-ph 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?) 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?)