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84 papers · 1 filter
Linear and nonlinear vibrational excitation driven by molecular polaritons
Wenxiang Ying, Carlos M. Bustamante, Franco P. Bonafé +5
Following our recent numerical study [arXiv:2601.16299 (2026)], we investigate vibrational excitation induced by transient optical driving in molecular ensembles strongly coupled t…
Analytic gradients based on a double-similarity transformation equation-of-motion coupled-cluster treatment
Marios-Petros Kitsaras, Johannes Tölle, Pierre-François Loos
The accurate prediction of ionization potentials (IPs) is central to understanding molecular reactivity, redox behavior, and spectroscopic properties. While vertical IPs can be acc…
Fully Analytic Nuclear Gradients for the Bethe--Salpeter Equation
Johannes Tölle, Marios-Petros Kitsaras, Pierre-François Loos
The Bethe-Salpeter equation (BSE) formalism, combined with the approximation for ionization energies and electron affinities, is emerging as an efficient and accurate method f…
Local-density correlation functional from the force-balance equation
Nicolas Tancogne-Dejean, Markus Penz, Michael Ruggenthaler +1
The force-balance equation of time-dependent density-functional theory presents a promising route towards obtaining approximate functionals, however, so far, no practical correlati…
Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics
Léon E. Cigrang, Basile F. E. Curchod, Rebecca A. Ingle +42
Simulating the coupled electronic and nuclear response of a molecule to light excitation requires the application of nonadiabatic molecular dynamics. However, when faced with a spe…
Electronic decoherence along a single nuclear trajectory
Matisse Wei-Yuan Tu, E. K. U. Gross
We describe a novel approach to subsystem decoherence without the usual tracing-out of the environment. The subsystem of focus is described entirely by a pure state evolving non-un…