NWI-MOL406
Quantum Chemistry
Course infoSchedule
Course moduleNWI-MOL406
Credits (ECTS)3
CategoryMA (Master)
Language of instructionEnglish
Offered byRadboud University; Faculty of Science; Moleculaire Wetenschappen;
Lecturer(s)
Coordinator
dr. ir. G.A. de Wijs
Other course modules lecturer
Lecturer
dr. ir. G.A. de Wijs
Other course modules lecturer
Contactperson for the course
dr. ir. G.A. de Wijs
Other course modules lecturer
Examiner
dr. ir. G.A. de Wijs
Other course modules lecturer
Academic year2018
Period
KW2  (05/11/2018 to 27/01/2019)
Starting block
KW2
Course mode
full-time
Remarks-
Registration using OSIRISYes
Course open to students from other facultiesYes
Pre-registrationNo
Waiting listNo
Placement procedure-
Aims
The student should be able to:
  • use a quantum chemistry program package to perform Hartree-Fock (HF) calculations
  • use a quantum chemistry program package to perform Density-Functional-Theory (DFT) calculations
  • understand the concepts and derivation of HF theory
  • understand the basic concepts and implementation of DFT
  • assess the validity of quantum chemical predictions based on HF and DFT calculations
  • understand the concept of electron correlation
Content
Computational chemistry is widely used as a tool in chemistry and molecular sciences.  Quantum Chemistry (this course) and Molecular Modelling (NWI-MOL SM297) are sub branches of computational chemistry. Quantum chemistry is based on finding approximate solutions of the electronic Schrödinger equation whereas molecular modeling relies on force-fields and classical mechanics.
Half the course concerns Hartree-Fock theory. This approximate method has many limitations, but it is the starting point of nearly all wave function based methods. In the lectures a derivation will be given. In the computer course the student will learn the practical aspects of performing quantum chemistry calculations.
In the second half of the course an introduction will be given to Density Functional Theory and its applications. A wide variety of DFT based methods exist and these methods are used in a wide variety of chemical problems. The theory will be addressed in the lectures and the applications in the computer course. The course will also discuss electon correlation and give a very consise overview of wave-function bashed methods that include electron correlation.
Additional comments
In the computer course the NWChem quantum chemistry program package and the Molden visualization software are used. These packages are available free of charge under an open source licence. More information on website: http://www.theochem.ru.nl

Topics
• Hartree-Fock theory
• Density functional theory

Test information
Written exam (75%) & short reports must be written on computer assignments (25%).

Prerequisites
A basic knowledge of quantum mechanics and chemical bonding is required. This may be obtained in these courses:
• Quantum mechanics 1 (NWI-MOL041)
• Quantum mechanics 2 (NWI-MOL046)
• Chemical binding (NWI-MOL056)

This is an optional course in the specialisation 'Physical Chemistry', the alternative course is Molecular Modelling (NWI-SM297).

Recommended materials
Book
J. Kohanoff, Electronic Structure Calculations for Solids and Molecules: Theory and Computational Methods
ISBN:9780521815918

Instructional modes
Lecture

Practical computer training

Remark
Not during first 2 weeks

Tutorial

Zelfstudie

Tests
Exam
Test weight3
Test typeExam
OpportunitiesBlock KW2, Block KW3

Reports
Test weight1
Test typeReport
OpportunitiesBlock KW2