KE829: Computational Quantum Chemistry II: Optical, electrical and magnetic properties (5 ECTS)

STADS: 10012001

Level
Master's level course

Teaching period
The course is offered in the spring semester.

Teacher responsible
Email: hjj@sdu.dk

Timetable
Show entire timetable
Show personal time table for this course.

Prerequisites:
None

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.

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

Subject overview


Literature
There isn't any litterature for the course at the moment.

Website
This course uses e-learn (blackboard).

Prerequisites for participating in the exam
None

Assessment and marking:

1. 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. 7-point grading scale, internal examiner. (5 ECTS). (10012002).

Expected working hours
The teaching method is based on three phase model.
Intro phase: 20 hours
Skills training phase: 24 hours, hereof:
 - Tutorials: 9 hours
 - Laboratory exercises: 15 hours

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

Educational form

Language
This course is taught in English, if international students participate. Otherwise the course is taught in Danish.

Course enrollment
See deadline of enrolment.

Tuition fees for single courses
See fees for single courses.