Materials Design: Theoretical Methods
Faculteit  Science and Engineering 
Jaar  2016/17 
Vakcode  CHMDTM08 
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  The students gain insight into the methods for modeling electronic structure of molecular systems and solid bodies which can be used in designing new functional materials. The students will be able to solve electronic structure problems, which implies: 1. the calculation of properties of molecules from basic quantum mechanics (eigenfunctions, commutators, BornOppenheimer approximation, spinfunctions) using different approximations (HartreeFock method, DFT, CI, MP perturbation theory) 2. judging the applicability of different approximations to calculate IR/Raman and UV/Vis spectra 3. application of variational theory to find approximate manyelectron wavefunctions 4. the calculation of the effect of additional interactions on energies and wavefunctions by applying perturbation theory 5. application of quantum chemical methods to solids and interpret band structures and densitiesofstates 6. performing and interpreting calculations on molecules and solids using stateoftheart quantum chemical software. 

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:  Basic principles of molecular quantum chemistry (operators, eigenfunctions and eigenvalues, BornOppenheimer approximation, spinfunctions)  Methods of molecular quantum chemistry: o variational theory o perturbation theory  HartreeFock theory, post HartreeFock methods, and Density Functional Theory  Calculation of molecular properties: o IR and Raman spectroscopy o Absorption and fluorescence spectra  Electronic structure of crystalline solid bodies o Translational symmetry and Bloch's theorem o Reciprocal space and band structure o Connection between band structure and molecular orbitals  Modeling electronic properties of crystalline solids o 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: 22 hours, tutorials: 12 hours, practicals: 12 hours, self study: 94 hours) 

Toetsvorm  ~rapport, Schriftelijk tentamen (WE)  
Vaksoort  bachelor  
Coördinator  dr. R.W.A. Havenith  
Docent(en)  A. Borschevsky, PhD. ,dr. R.W.A. Havenith  
Verplichte literatuur 


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 79, 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), BornOppenheimer approximation, spin functions, variational theory, perturbation theory, HartreeFock theory, post HartreeFock 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 0.75*ST+0.25*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 
