Materials Design: Theoretical Methods
Faculteit  Science and Engineering 
Jaar  2021/22 
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. Clearly explain the basic concepts of quantum mechanics (QM): wavefunctions, operators, eigenfunctions and eigenvalues, linear expansions of wavefunctions, postulates of QM, and concepts of spin and antisymmetric wavefunctions. 2. Solve basic problems on the topic and derive a Hamiltonian for a given system. They should be able to identify various molecular features and perform simple calculations of molecular properties. 3. Explain the basic approximations: the BornOppenheimer approximation and variation and perturbation theories. Students are able to select the types of problems suitable for these approximations and describe which assumptions are made and which physical effects are neglected. Students should be able to perform simple calculations using perturbation and variation theory. 4. Explain the principle and the derivation of the HartreeFock method, including the iterative procedure. 5. Define correlation energy, and explain which methods include electron correlation. The students should be able to explain the principle of the frequently used computational methods, such as CI, MP2, and DFT. The students should be able to describe the advantages and the limitations of each of the methods and to select an appropriate method for a given problem. 6. Derive the number of orbitals for a given basis set, to describe various types of orbitals (diffuse, polarization, etc.) and to compare the computational expense involved with using different methods and different basis sets. 7. Explain basic concepts in crystal structure and band structure of solids, in particular in computational context. 8. Perform calculations on molecules and solids using the DALTON and the CRYSTAL programs. The students should be able to determine the appropriate computational approach for a given problem, prepare the corresponding input files, and carry out the calculation. 9. Interpret the output files and extract the properties of interest, for example, the energies, the equilibrium geometries, or the visualisation of the molecular orbitals. 10. Use the results of the calculations to answer questions on the physical or chemical properties of the investigated systems. 

Omschrijving  The students acquire knowledge of the basic principles of molecular and solid state electronic structure methods and apply 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 computational approaches:  HartreeFock theory, post HartreeFock methods (configuration interaction, MP2, etc), and Density Functional Theory The students will learn how to select an appropriate computational method for a given problem 4. Introduction to basis sets 5. Application of the above approaches to calculations of molecular properties: Energies Geometries Reactions Absorption and fluorescence spectra 6. Basic principles of electronic structure of crystalline solid bodies  Translational symmetry and Bloch's theorem  Reciprocal space and band structure  Connection between band structure and molecular orbitals 7. Calculations of properties of solids  Modelling electronic properties of crystalline solids  Crystal orbitals and band structure calculations 

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. 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*WE+0.5*R 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 
