Real space, explicitly time-dependent density functional theory1  (TDDFT)  is used to study the electron dynamics of chains of hydrogen and lithium atoms excited by an intense, ultra-short laser pulse which excites a broad superposition of excited states.   Time-dependent configuration interaction (TDCI) of calculations  of linear chains of hydrogen atoms by DePrince et al identified a new type of plasmon resonance with emission considerably below  the first absorption band., which they identified as arising from transitions among electronically excited states.2   Unlike the TDCI studies, these TDDFT calculations account for the possibility of ionization.  Our primary focus is on chains of lithium atoms.   If excited state plasmons exist in lithium and other alkali metals, there is a strong possibility that they can be observed experimentally. 1A. Castro, H. Appel, Micael Oliveira, C.A. Rozzi, X. Andrade, F. Lorenzen, M.A.L. Marques, E.K.U. Gross, and A. Rubio, octopus: a tool for the application of time-dependent density functional theory, Phys. Stat. Sol. B 243  2465-2488 (2006)2A. E.  DePrince, III, M. Pelton, J. R. Guest and S. K. Gray , Excited-State plasmon modes in linear hydrogen chains from time-dependent quantum mechanical methods, Phys. Rev. Lett. 107, 196806 (2011)

Do excited state plasmon modes exist in chains of lithium atoms?  Real space TDDFT calculations of linear hydrogen and lithium chains

244th National Meeting (2012)

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