1. Department of Chemistry University of Hong Kong
Advanced Physical Chemistry
G. H. CHEN
Department of Chemistry
University of Hong Kong

2. H y = E y Density-Functional Theory SchrÖdinger Equation Wavefunction
Hamiltonian
H = - (h2/2me)ii2 + i V(ri) + i j e2/rij
Energy
Text Book:
Density-Functional Theory for Atoms and Molecules
by Robert Parr & Weitao Yang

3. Hohenberg-Kohn Theorems
1st Hohenberg-Kohn Theorem: The external potential V(r)
is determined, within a trivial additive constant, by the
electron density r(r).
Implication: electron density determines every thing.

4. 2nd Hohenberg-Kohn Theorem: For a trial density r’(r),
such that r’(r) 0 and  r’(r) dr = N,
E0  Ev[r’(r)]
Implication: Variation approach to determine ground state energy and density.

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