Course Overview

Fundamentals of DFT; Summary of basic quantum mechanics, historic origin of DFT; Properties of reciprocal space, Bloch theorem, periodic boundary conditions, pseudopotentials, the pseudopotential plane-wave method, k-points, slab calculations for surfaces, comparison of cluster vs. slab models; Local basis sets: GTOs, STOs, NAOs. Discussion of different DFT codes; Spin-density-functional theory, determination of molecular structures, lattice constants of crystals, forces and stress, binding energies, adsorption energies, surface energies, relaxation and reconstruction of surfaces, band structure, density of states; Advanced plane wave-based DFT methods: APW, LAPW, PAW: Ab initio thermodynamics, surface phase diagrams; Multiplet problem of DFT, convergence problems.

Learning Achievement

Students acquire advanced knowledge on the basis of density-functional theory and the basics of solid state chemistry and physics. In addition, practical applications are discussed in detail, e.g. the calculation of various physical properties such as binding energies, adsorption energies, band structures, density of states, and vibrational frequencies. Different approaches to address non-periodic molecular and periodic systems are compared, and technical details of different implementations of DFT in current computer codes are introduced.

Competence

Course prerequisites

None

Grading Philosophy

30 - 45 min end-of-term oral exam or 2-hour end-of-term written exam

Course schedule

Week1: Introduction Week2: followed by Week3 to the Final Week

Course type

Online Course Requirement

Instructor

J. Behler, D. Marx

Other information

Every summer semester Elective Course a) Lecture b) Exercise (in the form of a 1-week practical compact course)

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