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quant-ph2026
ViBra: Configuration Interaction for Anharmonic Vibrational Spectroscopy and Quantum-Sampled Configuration Spaces
Raphael F. Ligorio, Marco Antonio Barroca, Alan Duriez +1
Quantum-centric workflows are a promising route to improving the accuracy of property predictions in computational chemistry and materials science. By integrating quantum sampling…
physics.comp-ph2026
Equivariant Interatomic Potentials without Tensor Products
Thiago Reschützegger, Sarp Aykent, Gabriel Jacob Perin +5
Foundational machine-learned interatomic potentials have emerged as powerful tools for atomistic simulations, promising near first-principles accuracy across diverse chemical space…