Optimization of numerical functions for parametrizing density functionals

• Grant number: 23/17828-3
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: April 01, 2024
• End date: December 31, 2025
• Field of knowledge: Physical Sciences and Mathematics - Chemistry
• Principal Investigator: Vivian Vanessa França Henn
• Grantee: Gabriel Maia Tonin
• Host Institution: Instituto de Química (IQ). Universidade Estadual Paulista (UNESP). Campus de Araraquara. Araraquara , SP, Brazil

Abstract

The advancement of experimental control in the deposition of atoms for the composition of nanostructured materials has been crucial for the development of quantum technological devices. However to optimize the applicability of such quantum technologies, theoretical investigation of their properties is essential, which invariably requires the quantum treatment of complex systems. In this context, Density Functional Theory (DFT) stands out as one of the powerful computational methods for studying nanomaterials, solids and cold atoms. Although we have robust tools for numerical studies of complex and heterogeneous quantum systems, via DFT, the success of the calculations primarily depends on the development of appropriate and accurate density functionals. In this IC project, the student will have the opportunity to study basic concepts of quantum mechanics and DFT, learn about the numerous applications of DFT in chemistry, physics, materials science and engineering, and also contribute with a specific numerical question in the code we are developing in the group to build a new, more accurate density functional for DFT calculations on nanostructures described by the Hubbard model.