 Development of density functionals based on correlation energy densities 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: Empirical density functionals are most frequently developed by fitting their parameters to experimental or ab initio energies or energy differences. In this project, we will follow a different path and develop density functionals based on ab initio correlation energy densities extracted from high-level coupled-cluster calculations. First, the various possible definitions of ab initio correlation energy densities will be assessed, and the most appropriate form will be selected. Second, new semi-empirical functionals will be developed utilizing the ab initio correlation energy densities considering both semi-local and van der Waals-like functional forms. The performance of the new functionals will be tested for chemical applications. Number of students who can be accepted: 1 Deadline for application: 2024-05-30 |