KJM4650 – Computations for quantum chemistry

Quantum-chemical calculations are becoming increasingly important to chemistry: they are central to everything from a fundamental understanding of chemical processes, via the interpretation and design of experiments, to the design of pharmaceuticals and advanced materials. Quantum-chemical calculations are also among the most promising applications of quantum computers. To use computational tools effectively in research or industry, knowledge of quantum chemistry is essential. This course provides an engaging and modern introduction to electronic structure theory, with emphasis on the underlying theory and an understanding of important concepts. The course covers topics such as the Schrödinger equation, the Born-Oppenheimer approximation, Hartree-Fock theory (HF), basis sets, density functional theory (DFT), and coupled-cluster theory (CC), including unitary CC theory. Equipped with what you learn in this course, you will be able to design, carry out, and interpret quantumchemical calculations, and you will also possess the foundational knowledge needed for research in quantum chemistry and its application in quantum computing

After completing the course, you will be able to:

• Explain the atomic arrangement of periodic solid compounds by describing Bravais lattices, as well as point- and space symmetry.
• Discuss how packing of spheres and filling of interstitial spaces between them give rise to descriptions of important crystal structures.
• Visualize the structure of solid compounds using well-documented software.
• Explain defect formation and compare different types of defects based on Kröger-Vink notation.
• Apply defect chemical principles to account for non-stoichiometry in oxides, and describe the transport of point defects in them.
• Assess phase diagrams (two-/three-component) and discuss structural phase transitions in light of these and symmetry considerations.
• Explain chemical bonds in solid compounds, with particular focus on molecular orbital (MO) theory and the path from MOs to periodic structures.
• Explain how electronic band structure arises for simple model systems, and describe real two- and three-dimensional band structures.
• Compare ligand and crystal field theories and how these models explain d-d electron transitions, as well as being able to describe simple absorption spectra based on this.

Students admitted at UiO must apply for courses in Studentweb. Students enrolled in other Master's Degree Programmes can, on application, be admitted to the course if this is cleared by their own study programme.

Nordic citizens and applicants residing in the Nordic countries may apply to take this course as a single course student.

If you are not already enrolled as a student at UiO, please see our information about admission requirements and procedures for international applicants.

PhD candidates from the University of Oslo should apply for classes and register for examinations through Studentweb.

If a course has limited intake capacity, priority will be given to PhD candidates who follow an individual education plan where this particular course is included. Some national researchers’ schools may have specific rules for ranking applicants for courses with limited intake capacity.

PhD candidates who have been admitted to another higher education institution must apply for a position as a visiting student within a given deadline.

The course duration is one semester, and the teaching consists of:

• 45 hours lectures
• 30 hours exercises
• 1 mandatory submission in the form of a project paper

It is mandatory to attend the first lecture (including students on the waiting list). If you are unable to attend the first lecture, you must notify the Department of Chemistry before the start of the lecture, otherwise your course registration will be cancelled

An approved mandatory project paper is valid for tree years

• Final oral exam which counts 100 % towards the final grade.

It will also be counted as one of the three attempts to sit the exam for this course, if you sit the exam for one of the following courses: KJM3650 – Computations for quantum chemistry

• None

Subjects taught in English will only offer the exam paper in English. You may write your examination paper in Norwegian, Swedish, Danish or English.

Grades are awarded on a scale from A to F, where A is the best grade and F is a fail. Read more about the grading system.

Students who can document a valid reason for absence from the regular examination are offered a postponed examination at the beginning of the next semester.

Re-scheduled examinations are not offered to students who withdraw during, or did not pass, the original examination.