Quantum Chemistry 2011-2012

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Syllabus

Mathematical introduction I (30.10.2011)

Mathematical introduction II (03.11.2011)

Exercise 1

Solution 1

Mathematical introduction III (06.11.2011)

Mathematical introduction IV (10.11.2011)

Problem definition: the electronic Hamiltonian (13.11.2011)

Many-body wave functions I: Orbitals and Hartree products (17.11.2011)

Many-body wave functions II: Slater determinants (20.11.2011)

The Hartree-Fock approximation: an introduction I (24.11.2011)

The Hartree-Fock approximation: an introduction II (24.11.2011)

Matrix elements (27.11.2011)

Exercise 2

Solution 2

From spin- to spatial-orbitals - Coulomb and Exchange integrals (01.12.2011)

The Hartree-Fock equations - an analysis (04.12.2011)

The Hartree-Fock equations - non-canonical derivation (08.12.2011)

The canonical Hartree-Fock equations (11.12.2011)

Koopmans' theorem for the orbital energies (15.12.2011)

Introduction of a basis set - the Roothan equations (18.12.2011)

The Fock matrix, the SCF procedure, expectation values and population analysis (22.12.2011)

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 (29.12.2011)

Examples of HF calculations for the H2 and HeH+ molecules in the minimal STO-3G basis set (01.01.2012)

Poly-atomic basis sets and illustrative Hartree-Fock results for larger molecules (05.01.2012)

Introduction to DFT - the Thomas-Fermi model (08.01.2012)

The Hohenberg-Kohn theorems (12.01.2012)

V- and N-representability and the Kohn-Sham method (15.01.2012)

Exercise 4

Solution 4

Functional approximations: the local density approximation (LDA) and beyond (19.01.2012)

Important terms and definitions associated with the project (22.01.2012)

Final project (To be handed by 18.3.2012)