Electronic Structure Theory

Video Lectures

Displaying all 12 video lectures.
Lecture 1
Born-Oppenheimer Approximation
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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
Hartree-Fock Application
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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
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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
Linear Combinations of Atomic Orbitals
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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
Basis Sets & Extrapolation of the Hartree-Fock
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Basis Sets & Extrapolation of the Hartree-Fock
Basis set notations; complete-basis extrapolation of the Hartree-Fock and correlation energies.
Lecture 6
Møller-Plesset Perturbation Theory
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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
Configuration Interaction Theory
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Configuration Interaction Theory
Configuration interaction (CI) and multi-configuration self-consistent field (MCSCF) methods; strengths and weaknesses; two-electron integral transformation.
Lecture 8
Coupled-cluster Theory
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Coupled-cluster Theory
Coupled-cluster (CC) theory; analogy to cluster expansion in statistical mechanics; the CC equations are quartic.
Lecture 9
Metastable Anions & Virtual Orbitals
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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
Error Trends
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Error Trends
Typical error magnitudes for various methods and various basis sets.
Lecture 11
Fundamentals of Density Functional Theory
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Fundamentals of Density Functional Theory
Density functional theory fundamentals, strengths and weaknesses.
Lecture 12
Gradients and Reaction Paths
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Gradients and Reaction Paths
Response theory; molecular deformation gradients and Hessians; reaction paths.