Excited-State and Nonadiabatic Molecular Dynamics Methods with Broad Applicability

Furche, Filipp U.

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DOE OSTI · 2283135

Excited-State and Nonadiabatic Molecular Dynamics Methods with Broad Applicability

Furche, Filipp U.

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Abstract

Electronically excited states play a pivotal role in the capture, transformation, storage, and emission of radiative energy. Despite much recent progress for small model systems, excited state properties and dynamics in many larger molecular devices and materials have remained elusive for experiment and theory. Nonadiabatic transitions between electronic states turn radiative energy into heat and are particularly difficult to control. This project aims to develop new electronic structure and nonadiabatic molecular dynamics (NAMD) methods to simulate, predict, and ultimately control the flow and transformation of excitation energy in a wide-range of light-driven molecular devices such as dyes, photocatalysts, and fluorescence emitters.

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY 74 ATOMIC AND MOLECULAR PHYSICS 97 MATHEMATICS AND COMPUTING

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Furche, Filipp U.. 2024-02-12. Excited-State and Nonadiabatic Molecular Dynamics Methods with Broad Applicability. https://www.osti.gov/biblio/2283135

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