Atomic Partitioning of Periodic Electronic-Structure Simulations
This PhD project introduces an innovative method to analyze local properties in crystalline materials. The method builds upon of a method that already has proven to be a powerful tool to look at molecules more closely and understand how their properties arise from the behavior of atoms at the smallest scales.
After extending this method to work on larger, more complex systems, we break down their total energy into smaller, atom-by-atom contributions, and show that we can offer deeper insights into the electronic structure of these systems. To test and validate this new approach, the method was applied to a variety of systems, including simple crystals, small molecules, and polymers. It was shown to maintain the natural symmetry of these periodic systems and to produce results consistent with standard quantum chemical methods, even when different computational techniques like pseudopotentials were used.
Our research also showed that using intrinsic bond orbitals (IBOs) and intrinsic atomic orbitals (IAOs) led to robust, consistent and chemically intuitive partitioning of total energy in these periodic systems. This method holds promise for studying molecule-surface interactions, such as in catalytic reactions, and could lead to significant advances in material design across fields like catalysis, energy, and surface science.
Principal Supervisor:
Associate Professor Janus J. Eriksen, DTU Chemistry
Co-supervisor:
Professor Sonia Coriani, DTU Chemistry
Examiners:
Associate Professor Jógvan Magnus Haugaard Olsen, DTU Chemistry
Senior Researcher Pierre-Francois Loos, Université Paul Sabatier, France
Associate Professor Sarai Dery Folkestad, NTNU, Norway
Chairperson:
Professor Esben Thormann, DTU Chemistry