Mathematics for Quantum Chemistry

Course manual 2017/2018

Course content

- Linear Algebra: Matrices, Matrix Operations, Linear Vector Spaces, Eigenvalues and Eigenvectors, Diagonalization of Matrices
- Fourier Series and Fourier Transforms
- Ordinary Differential Equations
- Partial Differential Equations
- Advanced multidimensional integration.

Study materials

Literature

• Mary L. Boas, 'Mathematical Methods in the Physical Sciences', 3rd edition.

Other

• Handouts via Blackboard.

Objectives

The main purpose of this course is to substantially increase the mathematics level of the chemistry students. Particular attention is devoted to develop formal skills, focusing on mathematical tools that are absolutely necessary for chemical physics and theoretical/computational chemistry, but also very useful for all other chemistry disciplines.

Teaching methods

• Hoorcollege
• Werkcollege
• Lecture
• Self-study

Hoorcolleges en werkcolleges.

Learning activities

Attendance

Programme's requirements concerning attendance (OER-B):

• Each student is expected to actively participate in the course for which he/she is registered.
• If a student cannot attend an obligatory part of a programme's component due to circumstances beyond his control, he must report in writing to the teacher in question as soon as possible. The teacher, if necessary after consulting the study adviser, may decide to issue the student a replacing assignment.
• It is not allowed to miss obligatory parts of the programme's component if there is no case of circumstances beyond one's control.
• In case of participating qualitatively or quantitatively insufficiently, the examiner can expel a student from further participation in the programme's component or a part of that component.

Additional requirements for this course:

Assignments

Assessment

Assignments

Five assignments during the course will be given, in the first 5 weeks of the course. Each assignment will be given on a Friday (via blackboard). The solution has to be handed to the instructor on the following Thursday, at the beginning of the lecture. The rules are: - In making assignments, collaboration of 2 people is allowed (not 3 or more). Each person 5 should write and understand his/her own results. Indicate with whom you collaborated if you did. In contrast to common assumptions, deviations from this rule are noticed fairly quickly. - Assignments cannot be handed in after the deadline. 

Assessment

We will have a final written exam to assess if you have met the objectives of the course. The structure of this exam and the material that you can use in it will be explained during the course. The final mark of the course is based on the results of the assignments and of the written exam in the following way: - If the result of the written exam is equal to or less than 5 then this is the final result. - If the result of the written exam is more than 5, the final result is based on both the written exam and the assignments. The weighting factor of the written exam is 3/4 and of the assignments is 1/4.

Assignments

Assignment 1

• Matrices, Matrix Operations, Eigenvalues, Functions of Matrices

Assignment 2

• Multidimensional Integrals; functions of many variables

Assignment 3

• Space of square integrable functions; linear hermitian operators

Assignment 4

• Bra-ket; orthogonal basis sets; superposition

Assignment 5

• Fourier series and transform; differential equations

Onderstaande opdrachten komen aan bod in deze cursus:

•    Naam opdracht 1 : beschrijving 2
•    Naam opdracht 2 : beschrijving 1
•    ....

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.uva.nl/plagiarism

Course structure

Timetable

Het rooster van dit vak is in te zien op DataNose.

Additional information

Aanbevolen voorkennis: Wiskunde en natuurkunde voor chemici 1, Wiskunde en natuurkunde voor chemici 2.

Contact information

Coordinator

• prof. dr. P. Gori Giorgi

Staff