Theoretical Chemistry / Computational Chemistry

 

MNF-chem1004D

Theoretical Chemistry / Computational Chemistry

Semester / Duration

Annually: winter or summer term Duration: 2 Semesters

Responsible faculty

Prof. Dr. Bernd Hartke, hartke@pctc.uni-kiel.de , Prof. Dr. Dassia Egorova,egorova@phc.uni-kiel.de

Degree programme

M.Sc. Chemie: 1. – 3. Fachsemester

M.Sc. Physik: 1. – 3. Fachsemester

M.Sc. in Business Chemistry: 1. – 2. Fachsemester

Compulsory elective (Wahlpflicht)

Classes

Name of Class / Lecturer

SWS

Status

Lectures on Theoretical Chemistry by Prof. Hartke, summer term only

2 SWS

compulsory

Lecture and tutorials on Quantum Mechanics and Quantum Dynamics by Prof. Egorova

2 SWS

compulsory

Lectures on Molecular Modelling by Prof. Herges, winter term only

2 SWS

compulsory

Practical part by Prof. Hartke

3 SWS

compulsory

Practical part “Quantum dynamics with MCTDH” by Prof. Egorova

3 SWS

compulsory

Practical part by Prof. Herges

2 SWS

compulsory

Number of participants

15

Language

German or English (as needed)

Work Load

Classes: 200 h Self study: 250 h

Credit Points

15

Conditions

B.Sc. in Chemistry/Business Chemistry/Biochemistry/Physics or related discipline

Prerequisites (desired and recommended)

Basic lnowledge on clasical and quantum mechanics, MNF-chem0304, MNF-chem0503

Goals

Extension of knowledge in areas of molecular mechanics, quantum chemistry and quantum dynamics; development of capabilities to apply this knowledge as well as modern computational methods to particular problems of master and PhD projects.

Contents

  • Classical methods of molecular mechanics and molecular dynamics (force fields, MD, thermodynamics, Monte Carlo),
  • Quantum mechanics: formalism and exactly solvable problems; approximate methods (perturbation theory, variational principle); many-particle systems; diatomic systems; Basic principles of quantum chemistry (Hartree-Fock),
  • Quantum chemistry: SCF, DFT, electron correlation (CI, CC, MP2, MCSCF/CASSCF),
  • Quantum dynamics: Born-Oppenheimer, potential surfaces, wave packets, densitymatrix methods, MCTDH,
  • Practical part: force-filed and MD simulations, development of own computer codes,MCTDH,
  • Seminar talks.