Numerical methods in chemistry
Numerikus matematika vegyészeknek
4
credits – 2 contact hours weekly
code:
nummatk20em (En/Hu)
programme:
MSc in Chemistry from year 2020/21, status: semi-optional
The
course is integrated to Canvas
Language: English/Hungarian*
*(spring semester 2020/21: officially it is English, but on request we might switch to Hungarian. Online
materials, books and the Canvas-study module are in English)
Aim of the
course: An overview is given on numerical methods applied
in chemistry with special focus on theoretical chemistry. The theoretical
knowledge is coupled to a practical introduction of Python in order to use it
in simple data evaluation and in post evaluation of data obtained in extensive
computations.**
**(This new MSc in Chemistry course integrates three previous MSc
courses: Numerical methods in chemistry lecture (A. Császár and G. Tóth),
Numerical methods in chemistry practice (G. Tóth) and Scripting (G.
Magyarfalvi))
Practical
part
(60% Gábor Magyarfalvi, 40% Gergely Tóth)
Basics of
Python – self and common-study tasks integrated to Canvas. Application of
numerical methods on chemical/physico chemical tasks by writing Python (or
other) codes.
Lecture
part (40%
Attila Császár, 60% Gergely Tóth)
Online lectures weekly, if the
number of active students is at least 5. or
Online consultations-tutorials
every second week, if there are less students
Topics: Linear equations,
Ordering, Random numbers, Non-linear set of equations, Roots of polynomials,
Search for minima and maxima, Numerical differentiates, integrals,
interpolation techniques, Parameter fitting, Eigenvalues, Differential
equations, Fourier transformation, Search for global minima, Neural networks.
Assessment
50%
practice during the semester time (self- and common-study module, coding)
50%
lecture part (written/oral exam at the end of the semester)
It is necessary to pass both parts separately.
Workload in hours
24
- lecture
32
– self-study on theory
2 – consultation for lecture
2 – exam
30
– self-study Python
10
– common-study Python
16
– coding tasks
4 - consultation
sum:
120 hours