The Linear Response Function. - Vrije Universiteit Brussel
The Linear Response Function. - Vrije Universiteit Brussel
The Linear Response Function. - Vrije Universiteit Brussel
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Softness kernel s(r,r’) (evaluated at constant µ!): nearsighted (Ayers)<strong>Linear</strong> response kernel χ ( r,r' ) (evaluated at constant N): not nearsightedBerkowitz - Parr relationship( ) ( )s r s r'χ ( r,r' ) =-s ( r,r' ) +Sfarsighted contribution to χ ( r,r' )? Small electrontranfer → neglect of this termχ ( r,r' ) behaves as -s ( r,r')declines exponentially as r and r’ get further apart(Prodan-Kohn)(Cardenas…Ayers JPCA, 113, 8660,2009)Exponential decay as observed for the inductive effect in the systems studied aboveN. Sablon, F. De Proft, P. Geerlings, JPCLett., 1, 1228, 2010Pag.6-1-2012 40
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