Quantum Chemistry 2015-2016

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Syllabus

Mathematical introduction I (21.10.2015)

Mathematical introduction II (25.10.2015)

Exercise 1

Solution 1

Mathematical introduction III (29.10.2015)

Mathematical introduction IV (1.11.2015)

Problem definition: the electronic Hamiltonian (5.11.2015)

Many-body wave functions I: Orbitals and Hartree products (5.11.2015)

Many-body wave functions II: Slater determinants (8.11.2015)

The Hartree-Fock approximation: an introduction I (12.11.2015)

The Hartree-Fock approximation: an introduction II (15.11.2015)

Matrix elements (19.11.2015)

Exercise 2

Solution 2

From spin- to spatial-orbitals - Coulomb and Exchange integrals (22.11.2015)

The Hartree-Fock equations - an analysis (26.11.2015)

The Hartree-Fock equations - non-canonical derivation (06.12.2015)

The canonical Hartree-Fock equations (06.12.2015)

Koopmans' theorem for the orbital energies (10.12.2015)

Introduction of a basis set - the Roothan equations (17.12.2015)

The Fock matrix, the SCF procedure, expectation values and population analysis (19.12.2015)

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

Li atoms adsorbed on the surface of graphene.

STO-LG basis sets (24.12.2015)

Exercise 3

Solution 3

Examples of HF calculations for the H2 and HeH+ molecules in the minimal STO-3G basis set (27.12.2015)

Poly-atomic basis sets and illustrative Hartree-Fock results for larger molecules (31.12.2015)

Introduction to DFT - the Thomas-Fermi model (03.01.2016)

The Hohenberg-Kohn theorems (07.01.2016)

V- and N-representability and the Kohn-Sham method (07.01.2016)

Functional approximations: the local density approximation (LDA) and beyond (10.01.2016)

Important terms and definitions associated with the project (14.01.2016)

Exercise 4

Solution 4

Final project (To be handed by 15.3.2015)

Final grades