Introduction to Numerical Mathematics in Chemistry

 

chem5014

Introduction to Numerical Mathematics in Chemistry

Semester / Duration

Summer or Winter Semester, following request Duration: 1 Semester

Responsible Professor

Prof. Dr. Bernd Hartke,  hartke@pctc.uni-kiel.de

Courses of Studies

M.Sc. Chemistry and Business Chemistry: from the 1st semester onwards; export to other study subjects: upon request

elective

Classes

Name of Class / Lecturer

SWS

Status

Lecture Introduction to Numerical Methods Prof. Dr. B. Hartke, N.N.

2 SWS

compulsory

Practical course: programming of numerical methods Prof. Dr. B. Hartke, N.N.

2 SWS

compulsory

Number of Participants

15

Language

German or English (as needed)

Work Load

Contact Hours: 56 h

Supervised Programming/Calculations (PC-Lab), Self Study: 94 h

Credit Points

5

Conditions

Modules MNF-chem0102/0202 „Mathematics for Chemists 1&2“ or equivalent

Desired Prerequisites

Module MNF-chem0503

Goals

Basic introduction to numerical methods and their computer implementation, selected for their usefulness in chemistry

Contents

  • Crash course computer programming: Fortran
  • Integration: Euler, Simpson, Gauß
  • Random numbers and Monte-Carlo algorithms
  • Ordinary differential equations: Euler, Runge-Kutta
  • Systems of differential equations
  • Systems of linear equations, matrix inversion
  • Linear and non-linear regression, Spline interpolation
  • Matrix diagonalization: Jacobi
  • Root search: bisection, Newton