NKEA05037U Advanced Quantum Chemistry (KemiVK)

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 concepts 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.

Knowledge:

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

Skills:

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

Competences:

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