Quantum Chemistry 2012-2013

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Syllabus

Mathematical introduction I (21.10.2012)

Mathematical introduction II (25.10.2012)

Exercise 1

Solution 1

Mathematical introduction III (28.10.2012)

Mathematical introduction IV (1.11.2012)

Problem definition: the electronic Hamiltonian (4.11.2012)

Many-body wave functions I: Orbitals and Hartree products (8.11.2012)

Many-body wave functions II: Slater determinants (11.11.2012)

The Hartree-Fock approximation: an introduction I (15.11.2012)

The Hartree-Fock approximation: an introduction II (18.11.2012)

Matrix elements (22.11.2012)

Exercise 2

Solution 2

From spin- to spatial-orbitals - Coulomb and Exchange integrals (25.11.2012)

The Hartree-Fock equations - an analysis (29.11.2012)

The Hartree-Fock equations - non-canonical derivation (02.12.2012)

The canonical Hartree-Fock equations (06.12.2012)

Koopmans' theorem for the orbital energies (13.12.2012)

Introduction of a basis set - the Roothan equations (16.12.2012)

The Fock matrix, the SCF procedure, expectation values and population analysis (20.12.2012)

Exercise 3

Solution 3

Example of charge density visualization (DFT calculation by Dana Krepel) -

Li atoms adsorbed on the surface of graphene.

STO-LG basis sets (23.12.2012)

Examples of HF calculations for the H2 and HeH+ molecules in the minimal STO-3G basis set (27.12.2012)

Poly-atomic basis sets and illustrative Hartree-Fock results for larger molecules (30.12.2012)

Introduction to DFT - the Thomas-Fermi model (03.01.2013)

The Hohenberg-Kohn theorems (06.01.2013)

V- and N-representability and the Kohn-Sham method (10.01.2013)

Exercise 4

Solution 4

Functional approximations: the local density approximation (LDA) and beyond (13.01.2013)

Important terms and definitions associated with the project (17.01.2013)

Final project (To be handed by 14.3.2013)