The Linear Response Function. - Vrije Universiteit Brussel
The Linear Response Function. - Vrije Universiteit Brussel
The Linear Response Function. - Vrije Universiteit Brussel
You also want an ePaper? Increase the reach of your titles
YUMPU automatically turns print PDFs into web optimized ePapers that Google loves.
Methodology: evaluation of⎛⎜⎝δQδv[ ]( )⎛ δQ v ⎞Q[ v+w ]-Q[ v ] = ∫⎜w r dr+ο wδv r ⎟⎝ ⎠⎞⎟⎠( ) (2)i i iNperturbation w i (r) (i= 1, ….P)• <strong>Linear</strong> response regime[ ]( )⎛ δQ v⎜⎝ δv r⎞⎟⎠NK∑j=1jj( )= q β r• basis set expansionK∑ ∫[ ] [ ] ( ) ( )Q v+w -Q v = q w r β r dri j i jj=1d=BqChoose P>K → find q via least squares fitting• Perturbationswi-pr = r-R( )ii• Expansion functions • s on p type GTO centered on each center• exponents doubled as compared to primitive setPag.6-1-2012 14
Change language