Materials Design: Theoretical Methods

Faculteit Science and Engineering
Jaar 2022/23
Vakcode WBCH024-05
Vaknaam Materials Design: Theoretical Methods
Niveau(s) bachelor
Voertaal Engels
Periode semester II a

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.

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.
Explain the basic approximations: the Born-Oppenheimer 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.
Explain the principle and the derivation of the Hartree-Fock method, including the iterative procedure.
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.
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.
Explain basic concepts in crystal structure and band structure of solids, in particular in computational context.
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.
Interpret the output files and extract the properties of interest, for example, the energies, the equilibrium geometries, or the visualisation of the molecular orbitals.
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, Born-Oppenheimer approximation)

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

3. Introduction to the popular computational approaches:
- Hartree-Fock theory, post Hartree-Fock 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 and computational cost considerations

5. Application of the above approaches to calculations of molecular properties:


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)
(Workload: Self study 94 hrs, Lecture 24 hrs, Tutorial 8 hrs, Pactical 12 hrs,)
Toetsvorm Opdracht (AST), Schriftelijk tentamen (WE), Verslag (R)
(Written exam 40%, Report 40%, Assignment 20%)
Vaksoort bachelor
Co├Ârdinator Prof. Dr. A. Borschevsky
Docent(en) Prof. Dr. A. Borschevsky ,dr. R.W.A. Havenith
Verplichte literatuur
Titel Auteur ISBN Prijs
Course reader
(Highly recommended): Molecular Quantum Mechanics, 5th Ed., Oxford University Press P.W. Atkins and R.S Friedman 978-0-19-954142-3
Entreevoorwaarden The course assumes prior knowledge of the basics of molecular quantum mechanics, acquired in the Quantum Chemistry course (2nd year).
Opmerkingen Written exam: the final mark is based on the number of correct answers, or correct routes to correct answers.
Report: Points are given for the answers to the questions, layout, readability, and clarity of the report.
The final mark is 0.5*WE+0.5*Report
To pass the course the final mark should be 5.50 or higher, and the mark for each individual component should be >55%

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
BSc Natuurkunde  (Track: Nanophysics) 3 semester II a verplicht