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Physical Review Letters
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Article . 2014
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Correlated Electron-Nuclear Dynamics with Conditional Wave Functions

Authors: Guillermo Albareda; Heiko Appel; Ignacio Franco; Ali Abedi; Angel Rubio;

Correlated Electron-Nuclear Dynamics with Conditional Wave Functions

Abstract

The molecular Schrödinger equation is rewritten in terms of non-unitary equations of motion for the nuclei (or electrons) that depend parametrically on the configuration of an ensemble of generally defined electronic (or nuclear) trajectories. This scheme is exact and does not rely on the tracing-out of degrees of freedom. Hence, the use of trajectory-based statistical techniques can be exploited to circumvent the calculation of the computationally demanding Born-Oppenheimer potential-energy surfaces and non-adiabatic coupling elements. The concept of potential-energy surface is restored by establishing a formal connection with the exact factorization of the full wave function. This connection is used to gain insight from a simplified form of the exact propagation scheme.

Country
Spain
Keywords

Chemical Physics (physics.chem-ph), Condensed Matter - Mesoscale and Nanoscale Physics, Physics - Chemical Physics, Electromagnetic Radiation, Mesoscale and Nanoscale Physics (cond-mat.mes-hall), FOS: Physical sciences, Electrons, Models, Theoretical, Nuclear Physics

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
views
OpenAIRE UsageCountsViews provided by UsageCounts
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28
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36
59
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