DFT Reactivity Descriptors and Catalysis - Vrije Universiteit Brussel
DFT Reactivity Descriptors and Catalysis - Vrije Universiteit Brussel
DFT Reactivity Descriptors and Catalysis - Vrije Universiteit Brussel
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ρ(r) → H op → E = E[ ρ]= ∫ ρ( r)<br />
v(r)dr + F HK ρ(r)<br />
• Variational Principle<br />
[ ]<br />
δF v( r)<br />
+ HK<br />
=<br />
δρ( r)<br />
µ<br />
F HK Universal Hohenberg Kohn functional;<br />
contains unknown E xc , exchange correlation<br />
energy functional<br />
Lagrangian Multiplier<br />
normalisation<br />
∫ ρ(r) dr = N<br />
• Practical implementation : Kohn Sham equations<br />
Computational breakthrough<br />
Pag.<br />
30-9-2008 12
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