Electronic Structure Methods

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Related lectures (32)

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Hartree-Fock Equations: Derivation and Solutions

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

Quantum Chemistry: Eigenfunctions and Hermitian Operators

Discusses eigenfunctions of Hermitian operators in quantum chemistry and the quantization of energy levels.

Moller-Plesset Perturbation Theory: Energy Corrections and Wavefunction Expansion

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

Editing Input Files in vi: Hartree-Fock Method and XYZ Format

Covers the Hartree-Fock method, Gaussian.com usage, XYZ format, and Open Babel.

Machine Learning for On-Top Pair Density

Delves into using machine learning to predict spinless on-top pair density and understand electron correlation in complex systems.

Quantum Chemistry Simulation

Discusses the need for Quantum Computers in simulating Quantum Chemistry and explores physically implementing them.

Size Extensivity & Coupled Cluster Theory

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

Basis Sets I

Explores the solution of the Schrödinger equation for many-electron systems using basis sets and the concept of basis functions.

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.

Density Functional Theory

Covers the Density Functional Theory, including the Hartree-Fock method and the Kohn-Sham scheme.