Transcription of Lecture 8: Introduction to Density Functional Theory
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Lecture 8: Introduction to Density Functional Theory
Lecture 8: Introduction to Density Functional TheoryMarie Curie Tutorial Series: Modeling BiomoleculesDecember 6-11, 2004 Mark TuckermanDept. of Chemistry and Courant Institute of Mathematical Science100 Washington Square EastNew York University, New York, NY 10003 Background 1920s: Introduction of the Thomas-Fermi model. 1964: Hohenberg-Kohn paper proving existence of exact DF. 1965: Kohn-Sham scheme introduced. 1970s and early 80s: LDA. DFT becomes useful. 1985: Incorporation of DFT into molecular dynamics (Car-Parrinello)(Now one of PRL stop 10 cited papers). 1988: Beckeand LYP functionals. DFT useful for some chemistry. 1998: Nobel prize awarded to Walter Kohn in chemistry fordevelopment of (,,..,,)NNss rreeeeeNHTVV=++External Potential:Total Molecular Hamiltonian:eNNNHHTV=++21,12||NNIIINIJNN IJIIJTMZZV=>= = RRBorn-Oppenheimer Approximation: []1010(x,..,x;)()(x,..,x;)[](,)(,)eeeeee NNNNNNTVVETVE titt ++ = ++= RRRRRx,iiis=rHohenberg-Kohn Theorem Two systems with the same number Neof electrons have the sameTe+ Vee.
Lecture 8: Introduction to Density Functional Theory Marie Curie Tutorial Series: Modeling Biomolecules December 6-11, 2004 Mark Tuckerman Dept. of Chemistry
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