Nonadiabatic couplings from a variational excited state method based on constrained DFT

Nonadiabatic couplings from a variational excited state method based on constrained DFT [electronic resource]

Excited Costrained Density Functional Theory (XCDFT) is a variational excited state method that extends ground state DFT to the computation of low-lying excited states. It borrows much of the machinery of Constrained DFT (CDFT) with a crucial difference: the constraint imposes a population of one el...

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Bibliographic Details
Online Access: Full Text (via OSTI)
Corporate Author: United States. Department of Energy. Chicago Operations Office
Format: Government Document Electronic eBook
Language:English
Published: Washington, D.C. : Oak Ridge, Tenn. : United States. Department of Energy. Office of Science ; Distributed by the Office of Scientific and Technical Information, U.S. Department of Energy, 2021.
Subjects:
37 inorganic, organic, physical, and analytical chemistry
71 classical and quantum mechanics, general physics
Excitons
Energetics and spatiotemporal dynamics
Quantum chemical dynamics
Chemical compounds
Hilbert space
Potential energy surfaces
Slater determinant
Triplet state
Et al
Inorganic, organic, physical, and analytical chemistry
Classical and quantum mechanics, general physics
Energetics and spatio-temporal dynamics

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Call Number: E 1.99:1852605
E 1.99:1852605 Available

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