 Development of efficient methods for calculating excited-state properties of open-shell systems THESIS TOPIC PROPOSAL Institute: Budapest University of Technology and Economics chemistry George A. Olah Doctoral School of Chemistry and Chemical Technology Thesis supervisor: Mihály Kállay Location of studies (in Hungarian): BME Department of Physical Chemistry and Materials Science Abbreviation of location of studies: BME Description of the research topic: The main goal of the project is to expand the range of physical and chemical properties that can be investigated with modern, excited-state quantum chemical methods, and to extend the applicability of these methods to open-shell molecular systems. First, we implement the canonical quantum chemical methods for open-shell systems. Afterwards, in order to speed up the calculations, we introduce various approximations. The approaches with reduced computational requirements will utilize the natural orbital and natural auxiliary function approximations, which we have already successfully applied in the case of vertical excitations of closed-shell systems. With the methods elaborated, it will be possible to routinely treat molecules containing 60 to 80 atoms. Later, local correlation approximations will also be introduced to enable calculations for even larger systems. The developed methods will be used to solve chemical problems, primarily by studying biologically relevant photoactive compounds. Number of students who can be accepted: 1 Deadline for application: 2024-05-30 |