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: 24-10-2018
Duration: 1 semester
Version: Archive
Comment
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.
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:
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