most citedElucidating Many-Body Effects in Molecular Core Spectra through Real-Time Approaches: Efficient Classical Approximations and a Quantum Perspective

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physics.chem-ph2026

Geometry-Dependent Nonlocal Valence Screening Following Core Ionization of the Water Dimer

Vibin Abraham, Bo Peng

Core ionization is spatially localized, but the correlated valence response that screens the resulting hole need not be. Using the water dimer as a minimal hydrogen-bonded system,…

physics.chem-ph2026

Chemically decisive benchmarks on the path to quantum utility

Srivathsan Poyyapakkam Sundar, Vibin Abraham, Bo Peng +1

Progress towards quantum utility in chemistry requires not only algorithmic advances, but also the identification of chemically meaningful problems whose electronic structure funda…