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CH-353: Introduction to electronic structure methods

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Lectures in this course (49)

Hartree-Fock Equations: Derivation and Solutions Log in to Mediaspace to watch this video

Explains the derivation of Hartree-Fock equations and their solutions iteratively.

Hartree-Fock Methods: Types and Performance

Explores different types of HF methods, their performance, electron correlation, and post-HF methods.

Density Functional Theory: Troubleshooting, Pitfalls

Delves into troubleshooting errors and pitfalls in electronic structure methods, emphasizing the importance of integration grids and functional choices.

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

Summarizes Generalized Gradient Approximations, Meta-GGAs, Hybrid functionals, First-Principles Molecular Dynamics, QM/MM simulations, and important features of Quantum Chemistry calculations.

CI Continued/Many-Body Perturbation Theory

Explores Configuration Interaction methods, Slater determinants, exactness of full CI, matrix equations, Slater rules, challenges in full CI calculations, and Many-Body Perturbation Theory.

Hartree-Fock: Roothan Equations Log in to Mediaspace to watch this video

Covers the Hartree-Fock Roothaan Equations and different types of Hartree-Fock methods, discussing their performance.

Potential Energy Scans and Trajectories Visualisation

Explores potential energy scans on complex molecules and demonstrates how to compute rotational barriers and visualize energy profiles.

Møller-Plesset Perturbation Theory

Covers Møller-Plesset perturbation theory, focusing on energy corrections and Slater-Condon rules.

Configuration Interaction: Excited State Configurations Log in to Mediaspace to watch this video

Explores Configuration Interaction, Slater determinants, and matrix diagonalization in solving the many-electron Schrodinger equation.

Transition States and Barrier Heights

Explores finding transition states and barrier heights in chemical reactions through theory and practical exercises.

Size Extensivity & Coupled Cluster Theory

Explores size extensivity, coupled cluster theory, exponential form advantages, and energy principles in quantum chemistry.

Configuration Interaction II: Slater-Condon Rules Log in to Mediaspace to watch this video

Covers the Slater-Condon rules for configuration interaction and determinants.

Configuration Interaction II: Correlation Energy and CSF's Log in to Mediaspace to watch this video

Explores the calculation of correlation energy and CSF's in electronic structure calculations.

Density Functional Theory: Foundations and Applications

Explores Density Functional Theory, its foundations, practical applications, functionals, and challenges in kinetic energy expression.

DFT Kohn-Sham formalism and Exchange correlation functionals Log in to Mediaspace to watch this video

Introduces the DFT Kohn-Sham formalism, exchange-correlation functionals, and their performance in approximating nonuniform systems.

Many Body Perturbation: Solutions and Corrections Log in to Mediaspace to watch this video

Covers solutions and corrections in many-body perturbation theory, emphasizing normalization conditions and electron-electron repulsion.

Many Body Perturbation: Theory and Equations Log in to Mediaspace to watch this video

Covers Many-Body Perturbation Theory as a method to treat electron correlation effects.

DFT: Kohn-Sham Formulation

Covers the precursors of Kohn-Sham Density Functional Theory (DFT) and the Kohn-Sham formulation, explaining types of Exc[p] approximations and the performance of LDA.

Coupled Cluster Theory: Size Consistency Log in to Mediaspace to watch this video

Explores the Coupled Cluster theory, discussing Size Extensivity, Size Consistency, and post-Hartree-Fock methods.

Moller-Plesset Perturbation Theory: Energy Corrections and Wavefunction Expansion Log in to Mediaspace to watch this video

Delves into Moller-Plesset Perturbation Theory, discussing energy corrections and wavefunction expansion in quantum chemistry.

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