CU-401 Computational & Theoretical Chemistry

Unit · year 4

CU-401 · Computational & Theoretical Chemistry

Threads quantum25 lectures4 results

Predicting chemistry from first principles on a computer.

PREREQUISITES

L01	Why Compute? The Role of Theory —
L02	The Electronic Structure Problem —
L03	The Born–Oppenheimer Separation Revisited —
L04	Slater Determinants and Antisymmetry The Hartree-Fock method
L05	The Hartree–Fock Method The Hartree-Fock method
L06	The Self-Consistent Field Procedure The Hartree-Fock method
L07	Koopmans' Theorem The Hartree-Fock method
L08	Electron Correlation and the Limits of Hartree–Fock The Hartree-Fock method
L09	Post-Hartree–Fock: MP2, CI, Coupled Cluster —
L10	Basis Sets: The Idea Basis sets
L11	Slater versus Gaussian Functions Basis sets
L12	Split-Valence and Polarisation Functions Basis sets
L13	Diffuse Functions and Basis Set Superposition Error Basis sets
L14	Basis Set Convergence Basis sets
L15	DFT: The Hohenberg–Kohn Theorems Density functional theory
L16	The Kohn–Sham Equations Density functional theory
L17	Exchange–Correlation Functionals Density functional theory
L18	Choosing a Functional Density functional theory
L19	Potential Energy Surfaces Potential energy surfaces
L20	Geometry Optimisation Potential energy surfaces
L21	Locating Transition States Potential energy surfaces
L22	Frequency Calculations and Thermochemistry Potential energy surfaces
L23	Solvation Models —
L24	Molecular Dynamics: A First Look —
L25	Synthesis: What Computation Can and Cannot Tell You The Hartree-Fock method, Density functional theory

A self-consistent mean-field for many electrons.

Energy as a functional of the electron density.

Representing orbitals for practical computation.

Geometries, transition states and reaction paths.