Kursussøgning, efter- og videreuddannelse – Københavns Universitet

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Kursussøgning, efter- og videreuddannelse

Advanced Quantum Chemistry (KemiVK)

Practical information
Study year 2016/2017
Time
Block 4
Programme level Bachelor
ECTS 7,5 ECTS
Course responsibles
  • Kurt Valentin Mikkelsen (3-7b7d79507378757d3e7b853e747b)
  • Stephan P. A. Sauer (5-857387778452757a777f407d8740767d)
  • Department of Chemistry
Course number: NKEA05037U

Course content

General angular momentum theory.
The central field problem.
Time-independent perturbation theory and variation theory.
Born-Oppenheimer approximation and molecular potential energy surfaces.
General operator properties and the antisymmetrizer of the permutation group.  
Many-electron theory (Slater determinants and Slater-Condon rules).
Hartree-Fock-Roothaan theory for self consistent treatment of molecular electronic states.
Methods for describing electron correlation: Configuration Interaction (CI), Møller-Plesset perturbation Theory (MP2), Coupled Cluster (CC) and Density Functional Theory (DFT).
Molecular interaction with external electric fields by means of perturbation theory.

Learning outcome

The overall goal of the course is to make students able to understand and handle the quantum chemical  description of many-electron systems like atoms and molecules. In completing the course the student is expected to have acquired

After the course the student should be able to:

  • Explain and use fundamental quantum chemical conceps like probability densities, commutator relations.
  • Derive the eigenvalue spectrum for general angular momentum operators and apply the result in connection with the description of atoms and molecules.
  • Explain the variation principle and to derive the linear variation method and the time-independent perturbation theory.
  • Formulate the Pauli principle for many-electron sytstems.
  • Discuss determinantal electronic wavefunctions.
  • Derive and use the so-called Slater-Condon rules for the evaluation of expectation values over many-electron operators.
  • Derive the Hartree-Fock equations and explain the Brillouin's and Koopmans' theorems.
  • Explain Roothaan's equations and their use in electronic structure calculations.
  • Discuss the contents of Density Functional Theory and correlated methods like Configuration Interaction, Møller-Plesset Perturbation Theory and Coupled Cluster.
  • Apply perturbation theory in the calculation of electric polarizabilities of atoms and molecules.

 
Competencies:
- Explain the quantum chemical description of many-electron atoms and molecules. 
- Explain the theory underlying the most frequently employed methods used in computational chemistry.   

Skills:
- Derive and use fundamental equations used in the description of the electronic structure of many-electron atoms and molecules.  

Knowledge:
- Understand the theoretical description of the electronic structure of many-electron atoms and molecules.

Recommended prerequisites

It is expected that the students are familiar with the contents of the courses MatIntroKem, KemiO, KemiU1, KemiU2, AnvMatKem, KemiBin, AnvSpek, FysKem1 and KemiKS

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Education

Bacheloruddannelsen i kemi

Bacheloruddannelsen i nanoscience

Studyboard

Study Board of Physics, Chemistry and Nanoscience

Course type

Single subject courses (day)

Duration

1 block

Schedulegroup

C
---- SKEMA LINK ----

Teaching and learning methods

Lectures and exercises during 7 weeks

Capacity

No limit

Language

English

Literature

Will be announces in Absalon

Workload

Category Hours
Lectures 28
Theory exercises 21
Exam 0,5
Preparation 156,5
English 206,0

Exam

Type of assessment

Oral examination, 30 min
no preparation

Aid

Without aids

Marking scale

7-point grading scale

Criteria for exam assessment

See "Learning Outcome"

Censorship form

No external censorship
several internal examiners
Mere information om kurset
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