Materials Design: Theoretical Methods

Faculteit Science and Engineering
Jaar 2018/19
Vakcode CHMDTM-08
Vaknaam Materials Design: Theoretical Methods
Niveau(s) bachelor
Voertaal Engels
Periode semester II a
ECTS 5
Rooster rooster.rug.nl

Uitgebreide vaknaam Materials Design: Theoretical Methods
Leerdoelen At the end of the course, the student is able to:
1. Solve basic problems in quantum mechanics (eigenfunctions, commutators, Born-Oppenheimer approximation, spinfunctions)
2. solve electronic structure problems, which implies application of variational theory to find approximate many-electron wavefunctions
3. calculate the effect of additional interactions on energies and wavefunctions by applying perturbation theory
4. understand the derivation and the principles of the popular computational methods (Hartree-Fock, CI, MP2, molecular mechanics/molecular dynamics, DFT, and semiempirical methods).
5. apply quantum chemical methods to solids and interpret band structures and densities-of-states
6. perform and interpret calculations on molecules and solids using state-of-the-art quantum chemical software.
7. judge the applicability and expected performance quality of different approximations (Hartree-Fock method, DFT, CI, MP perturbation theory, molecular mechanics/dynamics or semiempirical approaches) for a given system and properties of interest.
Omschrijving The student acquires knowledge of the basic principles of molecular and solid state electronic structure methods and applies these principles in practical computer exercises.

The course will comprise the following parts:

1. Basic principles of molecular quantum chemistry (operators, eigenfunctions and eigenvalues, Born-Oppenheimer approximation)

2. Methods of molecular quantum chemistry:
- variational theory
- perturbation theory

3. Introduction to the popular comutational approaches:
-Molecular mechanics and semiempirical methods
- Hartree-Fock theory, post Hartree-Fock methods (configuration interaction, etc), and Density Functional Theory

The students will learn how to select an appropriate computational method for a given problem

3. Application of the above approaches to calculations of molecular properties:
-Energies
-Geometries
-IR and Raman spectroscopy
-Absorption and fluorescence spectra

4. Electronic structure of crystalline solid bodies
- Translational symmetry and Bloch's theorem
- Reciprocal space and band structure
- Connection between band structure and molecular orbitals
- Modeling electronic properties of crystalline solids
- Crystal orbitals and band structure calculations
- Energy bands of an insulating crystal
- Energy bands of a conducting crystal
Uren per week
Onderwijsvorm Hoorcollege (LC), Practisch werk (PRC), Werkcollege (T)
(Total hours of lectures: 24 hours, tutorials: 8 hours, practicals: 12 hours, self study: 94 hours)
Toetsvorm Schriftelijk tentamen (WE), Verslag (R)
Vaksoort bachelor
Coördinator A. Borschevsky, PhD.
Docent(en) A. Borschevsky, PhD. ,dr. R.W.A. Havenith
Verplichte literatuur
Titel Auteur ISBN Prijs
Reader
Highly recommended: Molecular Quantum Mechanics, 5th ed., Oxford University Press, 2005, Oxford P.W. Atkins and R. Friedman 978-0-19-954142-3
Entreevoorwaarden The course unit assumes prior knowledge acquired from Quantum Chemistry, Smart Materials/Chemistry of Life/Sustainable Chemistry and Energy.
Opmerkingen Written exam: the final mark is based on the number of correct answers, or correct routes to correct answers. For each exam, a number of points is divided over the questions and the final mark is calculated using the formula ((#points+i)/i) with i being an integer in the range 7-9, depending on the questions, and #points the number of points (the maximum number of points is 9*i).
In a typical exam, the following subjects are examined with approximately equal weight:
Basics of quantum mechanics (eigenfunctions, commutators), Born-Oppenheimer approximation, spin functions, variational theory, perturbation theory, Hartree-Fock theory, post Hartree-Fock theory (CI and MP perturbation theory), quantum chemical calculations in practice, and band structure theory.

Report: Points are given for the answers to the questions posed in the problems, layout, readability, and clarity of the report.

The final mark is 0.5*ST+0.5*V
To pass the course the final mark should be 5.50 or higher.

The course unit is often followed by, or prepares students for, Molecular Quantum Mechanics II, MSc Chemistry Catalysis and Green Chemistry/Chemical Biology/Advanced Materials, Functional Properties (MSc Chemistry: Advanced Materials) in which the learning objectives attained are required as prior knowledge.
Opgenomen in
Opleiding Jaar Periode Type
BSc Chemistry  ( Smart Materials) 3 semester II a verplicht
BSc Courses for Exchange Students: Chemistry & Chemical Engineering - semester II a Chemistry / Chemical Engineering
BSc Physics  (Track: Nanophysics) 3 semester II a verplicht