Computational Chemistry at ECU Lee Bartolotti 1 East Carolina University Density Functional Theory In Chemistry An alternate formulation of Schrödinger’s Theory

Computational Chemistry at ECU Lee Bartolotti 2 East Carolina University 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).

Computational Chemistry at ECU Lee Bartolotti 3 East Carolina University 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 /   = 

Computational Chemistry at ECU Lee Bartolotti 4 East Carolina University

Computational Chemistry at ECU Lee Bartolotti 5 East Carolina University

Computational Chemistry at ECU Lee Bartolotti 6 East Carolina University

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Computational Chemistry at ECU Lee Bartolotti 8 East Carolina University Fukui Function as finite difference

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Computational Chemistry at ECU Lee Bartolotti 10 East Carolina University

Computational Chemistry at ECU Lee Bartolotti 11 East Carolina University

Computational Chemistry at ECU Lee Bartolotti 12 East Carolina University

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Computational Chemistry at ECU Lee Bartolotti 14 East Carolina University Electron Localization Function

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Computational Chemistry at ECU Lee Bartolotti 16 East Carolina University ELF for CH 3 CH 3

Computational Chemistry at ECU Lee Bartolotti 17 East Carolina University ELF for H 2 CO

Computational Chemistry at ECU Lee Bartolotti 18 East Carolina University Fate of atmospheric toulene

Computational Chemistry at ECU Lee Bartolotti 19 East Carolina University

Computational Chemistry at ECU Lee Bartolotti 20 East Carolina University

Computational Chemistry at ECU Lee Bartolotti 21 East Carolina University

Computational Chemistry at ECU Lee Bartolotti 22 East Carolina University Climbing-Image Nudged Elastic Band

Computational Chemistry at ECU Lee Bartolotti 23 East Carolina University

Computational Chemistry at ECU Lee Bartolotti 24 East Carolina University

Computational Chemistry at ECU Lee Bartolotti 25 East Carolina University

Computational Chemistry at ECU Lee Bartolotti 26 East Carolina University

Computational Chemistry at ECU Lee Bartolotti 27 East Carolina University

Computational Chemistry at ECU Lee Bartolotti 28 East Carolina University Interior Exterior

Computational Chemistry at ECU Lee Bartolotti 29 East Carolina University Low-energy electron emission from condensed-phase targets induced by fast protons, SF 6 absorbed on copper surface

Computational Chemistry at ECU Lee Bartolotti 30 East Carolina University SF 6 on a copper surface

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Computational Chemistry at ECU Lee Bartolotti 32 East Carolina University W 2 (hpp) 4, hpp is the anion of 1,3,4,6,7,8- hexahydro-2H-pyrimido[1,2-a]pyrimidine.

Computational Chemistry at ECU Lee Bartolotti 33 East Carolina University

Computational Chemistry at ECU Lee Bartolotti 34 East Carolina University Biological sulfate

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Computational Chemistry at ECU Lee Bartolotti 36 East Carolina University Scorpion toxin from the Brazilian scorpion, Tityus serrulatus KEGYLMDHEGCKLSCFIRPSGYCGRECGIKKG SSGYCAWPACYCYGLPNWVKVWDRATNKC

Computational Chemistry at ECU Lee Bartolotti 37 East Carolina University

Computational Chemistry at ECU Lee Bartolotti 38 East Carolina University

Computational Chemistry at ECU Lee Bartolotti 39 East Carolina University