KJM5600 – Quantum Chemistry
Course description
Schedule, syllabus and examination date
Course content
Quantum chemical calculations are becoming increasingly important in chemistry: they are central to everything from the fundamental understanding of chemical processes, via the interpretation and design of experiments, to the development of pharmaceuticals and advanced materials. To use computational tools effectively in research or industry, knowledge of quantum chemistry is essential.
The course provides an engaging and modern introduction to electronic structure theory, with a focus on the underlying theory and understanding of key concepts. Topics covered include the Schr?dinger equation, the Born-Oppenheimer approximation, Hartree-Fock theory, basis sets, density functional theory (DFT), coupled-cluster theory, and multi-configurational theory. Students will also perform calculations using self-written code and/or established codes, and interpret these calculations in light of the theory.
Armed with the knowledge from the course, you will be able to design, perform, and interpret advanced quantum chemical calculations, and you will also have foundational knowledge for research in quantum chemistry.
Learning outcome
After completing the course, you will be able to:
- Explain the Born-Oppenheimer approximation and molecular potential energy surfaces
- Account for the Schr?dinger equation for many-electron systems
- Explain the concepts of electron correlation, including static and dynamic correlation
- Explain the difference between wave function theory and density functional theory
- Discuss important wave function methods, such as Hartree-Fock and coupled-cluster methods, in detail
- Discuss density functional theory in detail
- Discuss the limitations and possibilities of various methods
- Assess which methods are suitable for a given problem, including evaluating the computational costs
Admission to the course
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.
Recommended previous knowledge
KJM2601 – Fysikalsk kjemi II - kvantekjemi og spektroskopi, and a minimum knowledge in mathematics corresponding to MAT1050 – Mathematics for Applications 1 and 1060 or equivalent.
Overlapping courses
- 10 credits overlap with KJM9600 – Quantum Chemistry.
- 7 credits overlap with KJ260.
- 3 credits overlap with KJ465.
Teaching
The course duration is one semester. The teaching includes:
- 45 hours of lectures and
- 30 hours of exercises.
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.
Examination
- 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: KJM9600 – Quantum Chemistry
Examination support material
No examination support material is allowed.
Grading scale
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.
Resit an examination
Students who can document a valid reason for absence from the regular examination are offered a?postponed exam?at the beginning of the next semester.
New examinations?are offered at the beginning of the next semester for students who do not successfully complete the exam during the previous semester.
We do not offer a re-scheduled exam for students who withdraw during the exam.
More about examinations at UiO
- Use of sources and citations
- Special exam arrangements due to individual needs
- Withdrawal from an exam
- Illness at exams / postponed exams
- Explanation of grades and appeals
- Resitting an exam
- Cheating/attempted cheating
You will find further guides and resources at the web page on examinations at UiO.