CH-353: Introduction to electronic structure methods

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Lectures in this course (49)

Size Extensivity and Consistency in Quantum Chemistry Log in to Mediaspace to watch this video

Explores size extensivity and consistency in quantum chemistry, post-Hartree-Fock methods, and perturbed wavefunction expansion.

Coupled Cluster: Perturbation Theory Log in to Mediaspace to watch this video

Explores Møller-Plesset perturbation theory, basis functions, energy corrections, and wavefunction expansion in doubly excited Slater determinants.

Density Functional Theory: Fundamentals Log in to Mediaspace to watch this video

Covers the fundamentals of Density Functional Theory, including its popularity, practical advantages, and applications in chemistry.

Theoretical Foundations of DFT Log in to Mediaspace to watch this video

Explores the Hohenberg-Kohn Theorems, electron density distributions, and the variational principle in DFT.

DFT: Thomas-Fermi model Log in to Mediaspace to watch this video

Explores the Thomas-Fermi model in Density Functional Theory, discussing electron-electron interaction approximation and challenges in expressing kinetic energy.

Plotting HF orbitals Log in to Mediaspace to watch this video

Explains how to visualize molecular orbitals and the difference between spin-restricted and unrestricted calculations.

Hartree-Fock Equations: HeH+ Implementation Log in to Mediaspace to watch this video

Covers the implementation of Hartree-Fock equations for HeH+ molecule, including theory, terms, orbitals, and self-consistent field calculation.

Electron Correlation: Theory and Methods Log in to Mediaspace to watch this video

Explores electron correlation, exchange-correlation holes, and post-Hartree-Fock methods for accurate electronic structure calculations.

Introduction to Electronic Structure Methods: Quantum Mechanics Repetition Log in to Mediaspace to watch this video

Covers electronic structure calculations using quantum mechanics and introduces fundamental concepts in computational quantum chemistry.

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