Intermolecular energy and electron transfer by Non-Orthogonal Configuration Interaction

Identifier:  TDX:4398

Handle: https://hdl.handle.net/20.500.11797/TDX4398

Authors:  Sánchez Mansilla, Aitor

Abstract:
The overarching goal of this research is to enhance our understanding of electronic structures in molecules and materials, with a specific focus on addressing the challenges posed by the theoretical studies of inter- and in-tramolecular energy and electron transfer in materials that have the potential to increase the efficiency of photovoltaic cells or photocatalytic reactions. The thesis covers the following topics; 1) Deepening of traditional electronic structure methods to understand their strengths and limitations, particularly in capturing electronic correlations which play a pivotal role in determining properties like magnetic interactions. 2) Exploration of the potential of non-orthogonal approaches, especially the Non-Orthogonal Configuration Interaction (NOCI) method, as an alternative to traditional methods.Assess their ability to provide a more accurate and comprehensive description of electronic structures; 3) Extent, refine, and validate the GronOR computer code to offer a robust and efficient method for electronic structure calculations based on non-orthogonal orbitals. This tool should address some of the challenges posed by existing methods and aim to provide more accurate predictions of molecular and material properties; 4) Apply the developed methods, particularly GronOR, to real-world molecular systems to test their efficiency and reliability. The aim is to demonstrate the practicality and advantages of the proposed methods over traditional ones.