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Subject:	Chemistry
Topic:	Theoretical Physics
Views:	21,028

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Name:	University of Utah (U of U)
Type:	University

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Electronic Structure Theory

Video Lectures

Displaying all 12 video lectures.

Lecture 1 Play Video	Born-Oppenheimer Approximation The Born-Oppenheimer approximation; non-adiabatic couplings; the electronic and vibration-rotation Schrodigner equations; atomic units; electronic cusps, electronic wave functions and energy surfaces; orbitals and spin-orbitals, Slater determinants; effects of antisymmetry; problems arising when using single determinant approximations; certain states require more than one determinant; restricted and unrestricted wave functions.
Lecture 2 Play Video	Hartree-Fock Application Slater-Condon rules; the Hartree-Fock approximation; Coulomb and exchange interactions; Koopmans theorem, the meaning of orbital energies; Brillouin theorem; molecular orbitals are delocalized; reminder on the limitations of single determinant wave functions.
Lecture 3 Play Video	Dynamical Pair Correlations Dynamical and essential electron correlation; polarized orbital pairs; dynamical correlation; configuration interaction; how important correlation is; reminder about cusps and introduction to explicitly correlated wave functions.
Lecture 4 Play Video	Linear Combinations of Atomic Orbitals The Hartree-Fock molecular orbitals; LCAO-MO expansion; Hartree-Fock equations in matrix form; one- and two-electron integrals; the iterative SCF process; scaling with basis set size; how virtual orbitals change with basis set; core, valence, polarization, and diffuse basis functions; Slater-type and Gaussian-type basis functions; contracted Gaussian functions; Rydberg and extra-diffuse basis functions.
Lecture 5 Play Video	Basis Sets & Extrapolation of the Hartree-Fock Basis set notations; complete-basis extrapolation of the Hartree-Fock and correlation energies.
Lecture 6 Play Video	Møller-Plesset Perturbation Theory Determining the CI amplitudes using Moller-Plesset perturbation theory (MPn); Brillouin theorem; strengths and weaknesses of MPn; non-convergence of MPn can give crazy results.
Lecture 7 Play Video	Configuration Interaction Theory Configuration interaction (CI) and multi-configuration self-consistent field (MCSCF) methods; strengths and weaknesses; two-electron integral transformation.
Lecture 8 Play Video	Coupled-cluster Theory Coupled-cluster (CC) theory; analogy to cluster expansion in statistical mechanics; the CC equations are quartic.
Lecture 9 Play Video	Metastable Anions & Virtual Orbitals Special tricks for studying metastable anions; variational collapse; virtual orbitals are difficult to identify- examples; long-range potentials and the centrifugal potential; valence and long-range components of the wave function; relation to electron scattering; charge stabilization method; the stabilization method.
Lecture 10 Play Video	Error Trends Typical error magnitudes for various methods and various basis sets.
Lecture 11 Play Video	Fundamentals of Density Functional Theory Density functional theory fundamentals, strengths and weaknesses.
Lecture 12 Play Video	Gradients and Reaction Paths Response theory; molecular deformation gradients and Hessians; reaction paths.