Lecture 02-Jack Simons Electronic Structure Theory- Hartree-Fock
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. (1)Jack Simons Electronic S
From playlist U of Utah: Jack Simons' Electronic Structure Theory course
Volker Bach - The Hartree-Fock Approximation and its Generalizations - IPAM at UCLA
Recorded 11 April 2022. Volker Bach of TU Braunschweig presents "The Hartree-Fock Approximation and its Generalizations" at IPAM's Model Reduction in Quantum Mechanics Workshop. Abstract: In the talk the Hartree-Fock (HF) approximation in quantum mechanics will be reviewed. The following p
From playlist 2022 Model Reduction in Quantum Mechanics Workshop
Quantum Mechanics 11f - Chemistry VI
In this final part we look at Hartree-Fock theory which often provides a good approximate molecular wave function. Comments, including questions, suggestions and constructive criticism are always welcome.
From playlist Quantum Mechanics
29. Modern Electronic Structure Theory: Electronic Correlation
MIT 5.61 Physical Chemistry, Fall 2017 Instructor: Professor Troy Van Voorhis View the complete course: https://ocw.mit.edu/5-61F17 YouTube Playlist: https://www.youtube.com/playlist?list=PLUl4u3cNGP62RsEHXe48Imi9-87FzQaJg This lecture covers information about modern electronic structure
From playlist MIT 5.61 Physical Chemistry, Fall 2017
Lecture 03-Jack Simons Electronic Structure Theory- 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. (1)Jack Simons Electronic Structure Theory- Session 1- Bo
From playlist U of Utah: Jack Simons' Electronic Structure Theory course
Quantum Mechanics 11d - Chemistry IV
Here we examine the details of the Hartree self-consistent field method. Comments, including questions, suggestions and constructive criticism are always welcome.
From playlist Quantum Mechanics
Lecture 05-Jack Simons Electronic Structure Theory- Basis sets
Basis set notations; complete-basis extrapolation of the Hartree-Fock and correlation energies. (1)Jack Simons Electronic Structure Theory- Session 1- Born-Oppenheimer approximation http://www.youtube.com/watch?v=Z5cq7JpsG8I (2)Jack Simons Electronic Structure Theory- Session 2- Hartr
From playlist U of Utah: Jack Simons' Electronic Structure Theory course
Lecture 04-Jack Simons Electronic Structure Theory- 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; Slat
From playlist U of Utah: Jack Simons' Electronic Structure Theory course
HLCS | Industrial Engagement, Research Focus, and Highlights at the Hartree Center
Talk 1: Industrial Engagement at the Hartree Center (Speaker: Michael Gleaves) Overview of the Hartree centre based in the North West of England carrying our applied research and innovation with industry to help adopt High Performance computing, data analytics and AI technologies. Will c
From playlist Hartree–Livermore Computational Science (HLCS)
Kieron Burke - Elements of electronic structure calculations: HF and DFT - IPAM at UCLA
Recorded 08 March 2022. Kieron Burke of the University of California, Irvine, presents "Elements of electronic structure calculations: HF and DFT" at IPAM's Advancing Quantum Mechanics with Mathematics and Statistics Tutorials. Abstract: I will introduce basic concepts and methodology of m
From playlist Tutorials: Advancing Quantum Mechanics with Mathematics and Statistics - March 8-11, 2022
