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Efficient method for calculating molecular excitation energies by time-dependent density-functional theory

Heinze H, Görling A, Rösch N (2000)

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Publication Type: Journal article, Original article

Publication year: 2000

Journal

Original Authors: Heinze H.H., Görling A., Rösch N.

Publisher: American Institute of Physics (AIP)

City/Town: Woodbury, NY, United States

Book Volume: 113

Pages Range: 2088-2099

Journal Issue: 6

DOI: 10.1063/1.482020

Abstract

A method based on time-dependent density functional theory (TDDFT) is used to determine excitation energies and oscillator strengths of molecules. Excitation energies of benzene and a series of linear annelated aromatic polycyclic hydrocarbons were analyzed. The method involves the use of auxiliary basis sets and describes the features and trends in excitation spectra of the aromatic hydrocarbons.

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How to cite

APA:

Heinze, H., Görling, A., & Rösch, N. (2000). Efficient method for calculating molecular excitation energies by time-dependent density-functional theory. Journal of Chemical Physics, 113(6), 2088-2099. https://doi.org/10.1063/1.482020

MLA:

Heinze, H.H., Andreas Görling, and Notker Rösch. "Efficient method for calculating molecular excitation energies by time-dependent density-functional theory." Journal of Chemical Physics 113.6 (2000): 2088-2099.

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