KJM3650 – 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 quantum-chemical 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 Born-Oppenheimer approximation and molec-ular potential energy surfaces
• Account for the Schrödinger equation for many-electron systems
• Explain the concepts of electron correlation, including static and dynamic correlation
• Compare wave function theory and density functional theory
• Discuss important wave function methods, such as Hartree Fock and the coupled-cluster method, at a detailed level
• Discuss density functional theory at a detailed level
• Discuss the limitations and possibilities of different methods
• Reflect on which methods are suitable for a given problem, including assessing the computational costs
• Apply theory to design and carry out quantum-chemical calculations and interpret them
• Reflect on the difference between quantum-chemical calculations on classical computers and quantum computers

In addition to fulfilling the Higher Education Entrance Qualification, applicants have to meet the following special admission requirements:

• Mathematics R1 (or Mathematics S1 and S2) + R2

And in addition one of these:

• Physics (1+2)
• Chemistry (1+2)
• Biology (1+2)
• Information technology (1+2)
• Geosciences (1+2)
• Technology and theories of research (1+2)

The special admission requirements may also be covered by equivalent studies from Norwegian upper secondary school or by other equivalent studies (in Norwegian).

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

• 45 hours lectures
• 30 hours exercises

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

• 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: KJM4650 – Computations for quantum chemistry

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.