Relativistic Quantum Chemistry

6 EC

Semester 2, period 4

5254REQC6Y

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

Course manual 2024/2025

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, 15,18, 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 Chapter 18 it is sufficient to study 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

1 (100%)

Tentamen

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