Time-Dependent Density Functional Theory Study of the Electronic Excitation Spectra of Chlorophyllideaand Pheophorbideain Solvents

2009 ◽  
Vol 113 (14) ◽  
pp. 4817-4825 ◽  
Author(s):  
Zheng-wang Qu ◽  
Hui Zhu ◽  
Volkhard May ◽  
Reinhard Schinke
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Electronic Excitation ◽  
Time Dependent ◽  
Density Functional Theory Study ◽  
Excitation Spectra ◽  
Functional Theory ◽  
Dependent Density

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

1999 ◽  
Vol 579 ◽  
Author(s):  
Naoto Uimezawa ◽  
Susumu Saito
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Local Density ◽  
Oscillator Strengths ◽  
Time Dependent ◽  
Basis Set ◽  
Excitation Spectra ◽  
Functional Theory ◽  
Gradient Correction ◽  
Dependent Density

ABSTRACTWe 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.

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