NKEA05037U  Advanced Quantum Chemistry (KemiVK)

Volume 2017/2018
Education

Bacheloruddannelsen i kemi
Bacheloruddannelsen i nanoscience

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.

Will be announces in Absalon

It is expected that the students are familiar with the contents of the obligatory courses in first year of the bachelorprogram in Chemistry or Nanoscience. Furthermore it is expected that the students have qualifications within the field of basic quantum mechanics or quantum chemistry, within the field of thermodynamics and within the field of quantum chemistry and theoretical spectroscopy.
Class instructions or lectures and theoretical exercises during 7 weeks
Credit
7,5 ECTS
Type of assessment
Oral examination, 30 min
no preparation
Aid
Without aids
Marking scale
7-point grading scale
Censorship form
No external censorship
several internal examiners
Re-exam

Same as the regular exam.

Criteria for exam assesment

See "Learning Outcome"

  • Category
  • Hours
  • Class Instruction
  • 28
  • Theory exercises
  • 21
  • Exam
  • 0,5
  • Preparation
  • 156,5
  • Total
  • 206,0