Computational Chemistry and Physics – (M.Sc.)

Contents

Studies begin with a common term with two compulsory courses offered by each individual partner (Quantum Chemistry and Physics and Computational Chemistry), as well as a compulsory course offered by Gothenburg University (Mathematical and Numerical Methods for Chemists).The course offered by GU will be given as video conference lectures. In the second term, a compulsory course is offered by Helsinki University (Scientific Programming) using an Internet-based method. The student needs to select an additional set of 60 ECT points in optional courses offered by the participating universities. In addition, the student should complete a research project of 30 ECTs. It is a goal of the programme that students are supervised by senior researchers from at least two different host institutions and that a stay at a different host institution is part of the study programme, though this is not compulsory. Information about the academic year at the different partner universities is available on local websites.

Course overview

Molecular Quantum Mechanics

The course focuses on some fundamental concepts such as the postulates of quantum mechanics, solving the angular momentum and harmonic oscillator problems, symmetry and group theory, the variational principle and perturbation theory, the hydrogen atom, the Hartree-Fock and Born-Oppenheimer approximations, molecular orbital theory and the electronic structure of simple molecules.

Atomic Scale Simulations

This course is intended to provide a presentation of the computational chemistry tools available. The topics covered are: computational aspects of Hartree-Fock and Density Functional Theory, choice of basis sets, open shell systems and electron correlation, force fields, energy minimisation, computer simulations, molecular dynamics and Monte Carlo.

Mathematical and Numerical Methods for Chemists

Linear algebra, vector spaces and the eigenvalue problem. Chemical applications of linear algebra. Hückel theory of pi-electrons. Vibrational modes of molecules. Fourier series and transforms, Diffraction and Fourier spectroscopy. Ordinary and partial differential equations. More on Molecular Dynamics sand Monte Carlo simulations.

Scientific Programming

The students will learn the basics of the C and Fortran 95 programming languages, especially how they can be used for scientific programming. The goal is that the students, after the course, should be able to write their own programs aimed at performing numerical calculations. Some basic Unix/Linux usage will also be taught.

Chemical Kinetics and Dynamics

Transition State Theory. Potential energy surfaces. Classical and Quantum dynamics. Application to chemical reactions in gas phase and absorption spectra. Direct dynamics. Time correlation functions. Non-adiabatic dynamics.

Quantum Chemical Methods

The most important quantum chemical methods in use for determining electronic wave functions and densities will be discussed, with particular emphasis on their theoretical basis. Second quantisation will be introduced and used to describe Hartree-Fock, Configuration Interaction, Multiconfigurational Hartree-Fock, Perturbation Theory, Coupled-Cluster and Density Functional Theory.

Molecular Properties

Time and spatial symmetry, electromagnetic fields, exact and approximative response theory, vibrational properties and the effects of vibrations on molecular properties, response functions and spectroscopy, the effects of a surrounding medium on molecular properties.

Theory and Computations of Nanosystems

This course will give an overview of the main directions in nanoscience, present a few already-existing applications, and make a critical presentation of some of the wildest visions in nanotechnology.

Computational Nanotechnology and Bionanotechnology

Quantum mechanics of carrier transport in nanostructures Nanoelectronic devices. Fundamental quantum mechanics of light-matter interaction. Nanophotonic devices. Biosensors and biomarkers.

Enzymatic and Organic Catalysis

Simulation of catalytic processes is one of the most successful applications of atomistic modelling, and is an extremely active field of research. This course will cover the relevant methods and give an overview of the reactions on surfaces and transition metal complexes. The student will obtain hands-on experience of describing experimentally observed reactivities on an atomistic level. Recent examples from literature will be used to exemplify the capabilities of state of the art methods.

Multiscale Modelling in Chemistry and Biology

This course takes into account the fact that materials and biological systems involve many important phenomena and processes which cover a vast range of distance and time scales, from femtosecond dynamics and atomistic detail to meso-scale phenomena. The current course is aimed at providing students with an acquaintance with some important methods in multi-scale modelling. The course will involve both theoretical background and some practical applications.

Degree project

The degree project should contain a written account of the 30 ECT point degree project.