Quantum Chemistry 2010-2011

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Syllabus

Mathematical introduction I (20.10.2010)

Mathematical introduction II (21.10.2010)

Exercise 1

Solution 1

Mathematical introduction III (27.10.2010)

Mathematical introduction IV (28.10.2010)

Problem definition: the electronic Hamiltonian (3.11.2010)

Many-body wave functions I: Orbitals and Hartree products (10.11.2010)

Many-body wave functions II: Slater determinants (11.11.2010)

The Hartree-Fock approximation: an introduction I (17.11.2010)

The Hartree-Fock approximation: an introduction II (17.11.2010)

Matrix elements (24.11.2010)

Exercise 2

Solution 2

From spin- to spatial-orbitals - Coulomb and Exchange integrals (01.12.2010)

The Hartree-Fock equations - an analysis (02.12.2010)

The Hartree-Fock equations - non-canonical derivation (08.12.2010)

The canonical Hartree-Fock equations (09.12.2010)

Koopmans' theorem for the orbital energies (15.12.2010)

Introduction of a basis set - the Roothan equations (16.12.2010)

The Fock matrix, the SCF procedure, expectation values and population analysis (22.12.2010)

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 (23.12.2010)

Examples of HF calculations for the H2 and HeH+ molecules in the minimal STO-3G basis set (29.12.2010)

Poly-atomic basis sets and illustrative Hartree-Fock results for larger molecules (30.12.2010)

Introduction to DFT - the Thomas-Fermi model (05.12.2010)

The Hohenberg-Kohn theorems (06.12.2010)

V- and N-representability and the Kohn-Sham method (12.01.2011)

Exercise 4

Solution 4

Functional approximations: the local density approximation (LDA) and beyond (12.01.2011)

Important terms and definitions associated with the project (20.01.2011)

Final project (To be handed by 10.3.2011)