Density Functional Theory and its Applications 1200-2MON46L
Course Outline:
- Mathematical formalism of DFT: The problem of expressing the system's electronic energy as a functional of the electron density.
- Kohn-Sham equations and physical interpretation of orbitals: The relationship between Kohn-Sham orbital energies and vertical ionization potentials.
- Applicability of approximate DFT methods: A review of methods available in current literature. Methods for correctly accounting for dispersion interactions in molecular dimers, clusters, and molecular crystals.
- Elements of Time-Dependent DFT (TDDFT) formalism: Runge-Gross theorems, time propagation of Kohn-Sham orbitals.
- Electronic excitation spectra in linear response TDDFT: Modeling atoms and molecules in strong laser fields.
Total workload: 35 hours, including
- participation in classes 15 hours
- consultations with the instructor - 10 hours
- preparation for the exam - 10 hours
Type of course
Mode
Course coordinators
Learning outcomes
Knowledge
Upon completion of the course, the student:
- Has an in-depth understanding of the assumptions of Density Functional Theory.
- Possesses organized and theoretically grounded knowledge concerning the details of DFT approximations and their limitations when applied to selected chemical problems.
- Knows and understands the main developmental trends in modern DFT and TDDFT methods.
Skills
Upon completion of the course, the student:
- Is able to independently find information in specialized literature, databases, and other sources necessary to perform calculations using DFT methods (selection of exchange-correlation functional, atomic orbital basis set, computational software).
- Is able to formulate and test hypotheses related to simple research problems regarding the modeling of non-covalent interactions, thermochemical calculations, modeling of electronic excitation spectra, and molecular properties.
- Is able to communicate on specialized topics related to DFT and TDDFT methods.
- Communicates in English at the B2+ level of the Common European Framework of Reference for Languages regarding vocabulary related to DFT and TDDFT.
Social Competences
Upon completion of the course, the student:
- Is able to critically evaluate content related to Electron Density Functional Theory for solving assigned computational chemistry problems and is able to collaborate in a group to solve such problems.
Assessment criteria
Examination: written test + optional oral part, during which the test results can be improved.
Bibliography
1. “A Primer in Density Functional Theory”, Ed. C. Fiolhais, F. Nogueira, M. A. L.Marques, Lecture Notes in Physics, vol 620. Springer, Berlin, Heidelberg, 2003.
2. Julien Toulouse, “Review of approximations for the exchange-correlation energy in density-functional theory”, https://arxiv.org/abs/2103.02645, 2021.
3. Axel Becke, “Perspective: Fifty years of density-functional theory in chemical physics”, J. Chem. Phys. 140, 18A301 (2014).
Additional information
Additional information (registration calendar, class conductors, localization and schedules of classes), might be available in the USOSweb system: