Materials Design: Theoretical Methods
Faculteit  Science and Engineering 
Jaar  2020/21 
Vakcode  WBCH02405 
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, BornOppenheimer approximation, spinfunctions) 2. solve electronic structure problems, which implies application of variational theory to find approximate manyelectron 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 (HartreeFock, CI, MP2, molecular mechanics/molecular dynamics, DFT, and semiempirical methods). 5. apply quantum chemical methods to solids and interpret band structures and densitiesofstates 6. perform and interpret calculations on molecules and solids using stateoftheart quantum chemical software. 7. judge the applicability and expected performance quality of different approximations (HartreeFock 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, BornOppenheimer approximation) 2. Methods of molecular quantum chemistry:  variational theory  perturbation theory 3. Introduction to the popular comutational approaches: Molecular mechanics and semiempirical methods  HartreeFock theory, post HartreeFock 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  prof. dr. A. Borschevsky  
Docent(en)  prof. dr. A. Borschevsky ,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 0.5*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. This course was registered last year with course code CHMDTM08 

Opgenomen in 
