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Density Functional Theory In Chemistry An alternate formulation of Schrödinger’s Theory

Density Functional Theory In Chemistry An alternate formulation of Schrödinger’s Theory. http://www.ecu.edu/cacs/lectures/uncw_2006.ppt. In Density Functional Theory, the electron density is the quantity of interest. In Wavefunction Functional Theory, the wave function is the

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Density Functional Theory In Chemistry An alternate formulation of Schrödinger’s Theory

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  1. Density Functional Theory In Chemistry An alternate formulation of Schrödinger’s Theory http://www.ecu.edu/cacs/lectures/uncw_2006.ppt East Carolina University

  2. 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). East Carolina University

  3. 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 /   =  East Carolina University

  4. East Carolina University

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  8. Fukui Function as finite difference East Carolina University

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  14. Electron Localization Function East Carolina University

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  16. ELF for CH3CH3 East Carolina University

  17. ELF for H2CO East Carolina University

  18. Fate of atmospheric toulene East Carolina University

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  22. Climbing-Image Nudged Elastic Band East Carolina University

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  28. Interior Exterior East Carolina University

  29. Low-energy electron emission from condensed-phase targets induced by fast protons, SF6 absorbed on copper surface East Carolina University

  30. SF6 on a copper surface East Carolina University

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  32. W2(hpp)4, hpp is the anion of 1,3,4,6,7,8- hexahydro-2H-pyrimido[1,2-a]pyrimidine. East Carolina University

  33. East Carolina University

  34. Biological sulfate East Carolina University

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  36. Scorpion toxin from the Brazilian scorpion, Tityus serrulatus KEGYLMDHEGCKLSCFIRPSGYCGRECGIKKG SSGYCAWPACYCYGLPNWVKVWDRATNKC East Carolina University

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  39. www.ecu.edu/cacs East Carolina University

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