Quantum Chemical Electronic Structure Methods

About
Privacy
Disclaimer

Graph Chatbot

Related lectures (32)

Page 2 of 4

Hartree-Fock Equations: HeH+ Implementation

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

Quantum Chemistry: Eigenfunctions and Hermitian Operators

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

Hartree-Fock Method: Theory and Applications

Explores the Hartree-Fock method in quantum chemistry, emphasizing the variational principle and self-consistent solutions.

Hartree-Fock Methods: Types and Performance

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

Electronic Structure: Hamiltonian and Orbitals

Covers the electronic structure in quantum physics, focusing on the Hamiltonian operator and the concept of orbitals.

Basis Sets I

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

Quantum Chemistry: Molecular Orbital Theory

Covers the fundamentals of quantum chemistry, focusing on molecular orbital theory and conservation of orbital equivalence.

Electronic Structure Methods

Covers the derivation of Hartree-Fock equations, two-electron integrals, dynamical and static correlation, continuous basis functions, spin contamination, and the coupled cluster method.

Quantum Chemistry Simulation

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

Q&A Session: Written Exam Details and Electronic Structure Methods

Covers written exam details and electronic structure methods for computational chemistry.