ViBra: Configuration Interaction for Anharmonic Vibrational Spectroscopy and Quantum-Sampled Configuration Spaces
Source: Originally published on arXiv quant-ph on July 28, 2026.
arXiv:2607.22850v1 Announce Type: new 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-classica...
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