Advanced Electronic Structure

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After participation in this course the students should have a fundamental understanding of the physical or quantum mechanical basis of commom electronic structure methods. They should be able to describe the basic approximations made in each method as well as the expected computational cost and accuracy for general classes of problems. Furthermore, they should be able to describe the parameters entering a model such as the size and type of the basis set or the DFT exchange-correlation functional and make a suitable choice for such parameters for general classes of problems. From this knowledge, they should be able to select a suitable theoretical method for a large variety of problems encountered in modern electronic structure theory.

Mathematical Methods in Chemistry I & II, Introduction to Quantum Mechanics, Molecular Structure and Statistical Thermodynamics

The course consists of one lecture (2 SWS) and one accompanying theoretical exercise (1 SWS). The content of the lecture is communicated using either chalk and blackboard or in electronic format using the projector when needed for further visualization. The central equations are to a large extent derived from fundamental principles which should be well-known to the students from classical and quantum mechanics. The communication of the logical connection between fundamental concepts and modern electronic structure methods as well as the fundamental assumptions made in each method is the main goal of the lectures. During the lectures the students are encouraged to participate and to apply the previously learned material in new contexts. The lectures and exercises are based on material from specific book chapters in suitable text books, which the students are encouraged to further study on their own. During the exercises selected problems are solved and discussed together with the tutor.

Textbooks, exercise sheets, PowerPoint slides and Moodle electronic platform.

1) C.J. Cramer, Essentials of Computational Chemistry 2) F. Jensen, Introduction to Computational Chemistry 3) A. Szabo and N. Ostlund, Modern Quantum Chemistry

The exam is a closed book written exam of 90 minutes. The students are not required to solve any specific algebra in the exam questions, but should rather be able to explain the general concepts. Within each theoretical method (e.g. force fields, Hartree-Fock theory, correlated wave function methods, density functional theory), the students should be able to write up the central equations and to describe the various terms within the equations as well as the fundamental approximations made. Furthermore, the students should be able to qualitatively discuss the applicability of each method to general classes of problems.