Programming Methods Applied to Chemistry

Duration

15h Th, 15h Pr

Number of credits

Lecturer

Alejandro Silhanek

Language(s) of instruction

French language

Organisation and examination

Teaching in the second semester

Units courses prerequisite and corequisite

Prerequisite or corequisite units are presented within each program

Learning unit contents

This first course in programming aims at making the student comfortable with the basis techniques able to solve a numerical problems by means of a computer and a structured programming language (C++).
It consists of 3 parts that will be developped in parallel. i) We described basis programming structures (loops, conditions...). ii) We describe common algorithms and remind some essential formulas (interpolation, derivatives, integration, least squares, equations systems solving etc...). iii) We will briefly discuss some methods and problems commonly addressed in computational physics and chemistry.

Learning outcomes of the learning unit

This programming course is mostly practical and at the end of it the student should have acquired some autonomy in using a computer in solving a numerical problem that might occur during a chemist's career. The practicals will teach the student to master the environment available to him (exploitation system, compiler, editor) and to realize by himself concise and efficient programs.

Prerequisite knowledge and skills

Basic mathematics and physics.

Planned learning activities and teaching methods

5 practical lessons hands on the computer.

Mode of delivery (face-to-face ; distance-learning)

Theory classes + practicals.

Recommended or required readings

Notes of the course will be uploaded at the beginning of each lecture.

Assessment methods and criteria

The student will be evaluated on his ability to use a computer to build a simple program that solves a given numerical problem.
The exams consists in a small written part (typically 1h) dealing with the programming language itself, and a practical part, hands on the computer, with a simple numerical problem to solve (same difficulty level as those realized during the practicals).

Work placement(s)

Organizational remarks

Contacts

Alejandro V. Silhanek Département de Physique Université de Liège Bât. B5, R/51 Allée du 6 août, 17 B- 4000 Sart Tilman BELGIUM Tel : 04 366 36 32 Email: asilhanek@ulg.ac.be