KE829: Computational Quantum Chemistry II: Optical, electrical and magnetic properties
Study Board of Science
Teaching language: Danish, but English if international students are enrolled
EKA: N540035102
Assessment: Second examiner: Internal
Grading: 7-point grading scale
Offered in: Odense
Offered in: Spring
Level: Master
STADS ID (UVA): N540035101
ECTS value: 5
Date of Approval: 31-10-2022
Duration: 1 semester
Version: Approved - active
Comment
Spring 2023 course cancelled.
If there are fewer than 12 students registered, the course may be held with another form of instruction.
If there are fewer than 12 students registered, the course may be held with another form of instruction.
Entry requirements
Academic preconditions
Students taking the course are expected to:
Have knowledge of computational quantum chemistry / computational molecular physics, which could have been obtained in the course KE820/KE533.
Have knowledge of computational quantum chemistry / computational molecular physics, which could have been obtained in the course KE820/KE533.
Course introduction
The aim of the course is to enable the student to be able to perform and understand state-of-the-art electronic structure calculations of molecular response properties, which is important in regard to computer modelling one- and two-photon absorption, other linear and nonlinear optical effects, NMR and other magnetic effects, electric polarizabilities and hyperpolarizabilities.
The course builds on the knowledge acquired in the course KE820/KE533 or equivalent, and it gives an academic basis for applying computational quantum chemistry or computational atomic and molecular physics in ISAs and degree projects later in the degree programme.
In relation to the competence profile of the degree it is the explicit focus of the course to:
- Give the competence to select appropriate wave function models and basis sets for calculations of electric and magnetic molecular response properties, including linear and non-linear optical properties and spectra
- Give skills to write the input for such a calculation and run the calculation on a UNIX computer.
- Give the competence to interpret the results of such calculations
- Give knowledge and understanding of the theoretical foundations for the calculation of linear and non-linear response properties.
Expected learning outcome
The learning objective of the course is that the student demonstrates the ability to:
- develop time-independent and time-dependent response theory (perturbation theory) for one or more simultaneous perturbations
- select on a qualified basis among the prevalent electronic structure models HF, CI, MP2, MCSCF and DFT for the computations of molecular electronic response properties
- explain the role of spin-orbit coupling on phosphorescence
- explain the models of solvent effects used in computer exercises of the course
- perform computer calculations of optical, and electric properties, including simulations of two-photon absorption and other non-linear optical properties
- perform computer calculations of NMR spectra and other magnetic properties
- explain relations between on the one hand the choice of basis set and electronic structure model and on the other hand the expected quality of such calculations and the required computer time
Content
The following main topics are contained in the course:
- Linear and quadratic time-independent (static) response theory
- Linear and quadratic time-dependent (dynamic) response theory
- Molecular properties described by linear and quadratic response theory
- Using the Dalton program system to calculate such properties, cf. the “Statement of Aims”.
Literature
Examination regulations
Exam element a)
Timing
June
Tests
Oral exam
EKA
N540035102
Assessment
Second examiner: Internal
Grading
7-point grading scale
Identification
Student Identification Card
Language
Normally, the same as teaching language
Examination aids
To be announced during the course.
ECTS value
5
Additional information
Oral exam, partly in the project report, partly in a question from a set of questions published on the course e-learn page. No preparation time.
Indicative number of lessons
Teaching Method
Educational activities
- 80 hours in total:
- 40 hours reading and working through equations of text book and lecture notes
- 10 hours preparation for tutorials
- 10 hours preparation for computer exercises
- 20 hours for exam preparation
Teacher responsible
Timetable
Administrative Unit
Team at Educational Law & Registration
Offered in
Recommended course of study
Transition rules
Transitional arrangements describe how a course replaces another course when changes are made to the course of study.
If a transitional arrangement has been made for a course, it will be stated in the list.
See transitional arrangements for all courses at the Faculty of Science.