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Excitation Spectra in the Time-Dependent Density-Functional Theory with Gradient Correction

Published online by Cambridge University Press:  15 February 2011

Naoto Uimezawa  and
Susumu Saito
Naoto Uimezawa
Affiliation:
Department of Physics, Tokyo Institute of Technology 2–12–1 Oh-okaama, Meguro-ku, Tokyo 1.52-8551, JAPAN
Susumu Saito
Affiliation:
Department of Physics, Tokyo Institute of Technology 2–12–1 Oh-okaama, Meguro-ku, Tokyo 1.52-8551, JAPAN
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Abstract

We study tile optical absorption spectra of Na clusters using the time-dependent density-functional theory with gradient correction. A jellium-sphere background model, which is free from basis-set incompleteness error and is suitable for the comparison of various theoretical methods, is adopted. For energies of surface-plasinon excitations governing profiles of photoabsorption spectra with huge oscillator strengths., the gradient correction by van Leeiiwen and Baerends with correct asymptotic behavior of the effective potential is found to show considerable improvement over the time-dependent local-density approximation.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 579: Symposium B – The Optical Properties of Materials , 1999 , 75
Copyright
Copyright © Materials Research Society 2000

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References

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