Course manual 2023/2024

Course content

Relativistic Quantum Chemistry is an advanced master course and introduces students into the methods that are used in quantum chemical calculations on heavy elements.

Study materials

Literature

Relativistic Quantum Chemistry, K. G. Dyall, Oxford University Press (2007).

Chapters 1, 2, 4, 5, 7, 8, 11, 12, 15, 16, 17, 18, 19 20, 22.

Some parts of the above-mentioned chapters are rather advanced and will not be examined. From Chapter 15 you only need to study the introduction and 15.1 (preparation for H18 and H19) and 15.5. For Chapters 16, 17 and 18 it is sufficient to study the first paragraphs 16.1, 16.2, 17.1, 17.2, 18.1 and 18.2 in detail.

Objectives

Be able to work with the basic equations of the theory of special relativity.
Know the arguments that lead to the Dirac equation and can give an interpretation of its solutions.
Be able to describe how the Dirac equation is approximated when applied to calculate the electronic structure of atoms and molecules.

Teaching methods

Self-study
Supervision/feedback meeting

We schedule one contact session each week (during 7 weeks) to discuss problems and progress. Appropriate self study and exercise is required in the remaining time.

Learning activities

Activity	Hours
Self study	168
Total	168	(6 EC x 28 uur)

Attendance

This programme does not have requirements concerning attendance (TER part B).

Additional requirements for this course:

Attendance is recommended but not compulsory. Absence should be communicated to the teacher at least one day before the lecture to allow for proper planning.

Assessment

Item and weight	Details
Final grade

The exam at the end of the end of course consist of closed (30%) and open (70%) questions.

Inspection of assessed work

Written exam can be viewed after grading is done.

Fraud and plagiarism

The 'Regulations governing fraud and plagiarism for UvA students' applies to this course. This will be monitored carefully. Upon suspicion of fraud or plagiarism the Examinations Board of the programme will be informed. For the 'Regulations governing fraud and plagiarism for UvA students' see: www.student.uva.nl

Course structure

Weeknummer	Onderwerpen	Studiestof
1	Introduction, classical relativity	1, 2
2	Dirac equation and its interpretation	4,5
3	Atomic systems	7,8
4	4-component methods	11,12
5	2-component methods	15,18,19
6	Effective Core Potentials	20
7	Applications	22
8	Exam

Contact information

Coordinator

prof. dr. L. Visscher

Owner	Master Chemistry (joint degree)
Coordinator	prof. dr. L. Visscher
Part of	Master Chemistry (joint degree), track Molecular Sciences,