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Ab initio study of a mechanically gated molecule: From weak to strong correlation

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abstract

The electronic spectrum of a chemically contacted molecule in the junction of a scanning tunneling microscope can be modified by tip retraction. We analyze this effect by a combination of density functional, many-body perturbation and numerical renormalization group theory, taking into account both the non-locality and the dynamics of electronic correlation. Our findings, in particular the evolution from a broad quasiparticle resonance below to a narrow Kondo resonance at the Fermi energy, correspond to the experimental observations.

fields

math.OC 2

years

2025 2

verdicts

UNVERDICTED 2

representative citing papers

Non-linear stochastic trajectory optimisation

math.OC · 2025-08-19 · unverdicted · novelty 7.0

SODA uses differential algebra and adaptive Gaussian mixtures to solve chance-constrained nonlinear trajectory optimization problems for space missions with non-Gaussian uncertainties.

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