Exchange-Correlation Asymptotics and High Harmonic Spectra

Details Exchange-Correlation Asymptotics and High Harmonic Spectra Exchange-Correlation Asymptotics and High Harmonic Spectra

2012-04-25

arxiv.org/abs/1204.5692v1

Physics

Chemical Physics

17 pages, 4 figures

Scientific paper

The effect of the asymptotic spatial behavior of the exchange-correlation potential of Time-Dependent Density Functional Theory is investigated for the calculation of high harmonic spectra. We compare the harmonic spectrum of $\mathrm{N}_2$ obtained via the adiabatic local density approximation (A-LDA) and the adiabatic van Leeuwen-Baerends (A-LB94) approximation. Subtle structure in the spectrum is missed by the A-LDA but captured by the A-LB94, a direct consequence of the asymptotic behavior in the \emph{ground-state} exchange-correlation potential. The propagation of the Kohn-Sham orbitals under the two approximations is different and the interference between orbitals, which produces structure in the spectrum, is qualitatively changed.

Affiliated with

Also associated with

No associations

Rating

Exchange-Correlation Asymptotics and High Harmonic Spectra does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Exchange-Correlation Asymptotics and High Harmonic Spectra, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Exchange-Correlation Asymptotics and High Harmonic Spectra will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-140517