2026-10-14T19:44:00Z https://api.figshare.com/v2/oai

oai:figshare.com:article/34009038 2026-09-28T05:20:23Z category_146 category_915 category_7 category_13 category_21 category_873 category_734 category_931 category_811 category_133 portal_63 item_type_3 month_year_09_2026

ViBra: Configuration Interaction for Anharmonic Vibrational Spectroscopy and Quantum-Sampled Configuration Spaces Raphael F. Ligorio (25119621) Marco Antonio Barroca (25119624) Alan Duriez (25119627) Mathias B. Steiner (25119630) Space Science Physical Sciences not elsewhere classified Medicine Genetics Biotechnology Chemical Sciences not elsewhere classified Biological Sciences not elsewhere classified Information Systems not elsewhere classified Mathematical Sciences not elsewhere classified Plant Biology list input enables https :// github electronic structure calculations anharmonic vibrational spectroscopy quartic force field vibrational property predictions scale quantum devices quantum sampling algorithms classical computational workflow vibrational configuration interaction property predictions configuration interaction vibrational self consistent field configuration space computational workflows computational chemistry classical solvers classical mode still lacking recently demonstrated promising route potential even noisy intermediate materials science graphical interface approach combines 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 Full, Selected (S-VCI), or Symmetry-Adapted (SA-VCI) modes. 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 https://github.com/raphafe96/ViBra. 2026-09-28T00:00:00Z Dataset Dataset 10.1021/acs.jctc.6c01564.s002 https://figshare.com/articles/dataset/ViBra_Configuration_Interaction_for_Anharmonic_Vibrational_Spectroscopy_and_Quantum-Sampled_Configuration_Spaces/34009038 CC BY-NC 4.0