Density Functional Theory

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Density Functional Theory In Chemistry An
alternate formulation of Schrödingers Theory
http//www.ecu.edu/cacs/lectures/uncw_2006.ppt
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In Density Functional Theory, the electron
density is the quantity of interest. In
Wavefunction Functional Theory, the wave function
is the quantity of interest. Very Good
Reference R.G. Parr and W. Yang,
Density-Functional Theory, (Oxford Press, 1989).
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Density Functional Theory (Hohenberg-Kohn 1964)
The ground state energy E of an N-electron system
is a functional of the electronic density ? and
it is a minimum when evaluated with the exact
ground state density. Minimize E?,? with
respect to variations in ? subject to
the constraint of charge conservation, N ? ? d?
? E?,? - ? ? ? d? 0
The resulting Euler-Lagrange equation is
? E / ? ? ?
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Fukui Function as finite difference
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Electron Localization Function
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ELF for CH3CH3
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ELF for H2CO
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Fate of atmospheric toulene
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Climbing-Image Nudged Elastic Band
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Interior
Exterior
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Low-energy electron emission from condensed-phase
targets induced by fast protons,
SF6 absorbed on copper surface
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SF6 on a copper surface
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W2(hpp)4, hpp is the anion of 1,3,4,6,7,8- hexahyd
ro-2H-pyrimido1,2-apyrimidine.
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Biological sulfate
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Scorpion toxin from the Brazilian scorpion,
Tityus serrulatus KEGYLMDHEGCKLSCFIRPSGYCGR
ECGIKKG SSGYCAWPACYCYGLPNWVKVWDRATNKC
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