Transcription of Density Functional Theory
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Density Functional Theory
Density Functional Theory Fundamentals Video Donald G. Truhlar Department of Chemistry, University of Minnesota Density Functional Theory : New Developments Support: AFOSR, NSF, EMSL Why is electronic structure Theory important? Most of the information we want to know about chemistry is in the electron Density and electronic energy. dipole moment, charge distribution, .. Born-Oppenheimer approximation 1927 potential energy surface molecular geometry barrier heights bond energies spectra Erwin Schr dinger 1925 wave function Theory Example: electronic structure of benzene (42 electrons) All the information is contained in the wave function, an antisymmetric function of 126 coordinates and 42 electronic spin components.
Intuitive Apparent Equivalence! Assignment of the nuclear atomic numbers. The atomic number can be obtained from the electron density. For any nucleus A located at an electron density maximum r A Z A: atomic number of A, r A radial distance from A, spherically averaged density Of course, we do not yet have a simple formalism for finding
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