Development and optimization of density functionals for the Hubbard model

• Grant number: 24/10789-5
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• Start date: August 01, 2024
• End date: July 31, 2026
• Field of knowledge: Physical Sciences and Mathematics - Chemistry
• Principal Investigator: Vivian Vanessa França Henn
• Grantee: Ramiro Marcelo dos Santos
• Host Institution: Instituto de Química (IQ). Universidade Estadual Paulista (UNESP). Campus de Araraquara. Araraquara , SP, Brazil
• Associated research grant: 21/06744-8 - Quantum phase transitions in nanomaterials: developing of density functionals and their applications via DFT, AP.JP2
• Associated scholarship(s): 25/06160-7 - Exploring Quantum Defects in Hexagonal Boron Nitride: A DFT+DMRG Approach., BE.EP.PD

Abstract

Spatial inhomogeneities are a natural feature of realistic nanomaterials. Not only because of the presence of impurities, confining potentials, interfaces, but also because even the boundaries effects can not be neglected within nanostructures. If on the one hand inhomogeneities are experimentally unavoidable, on the other there exist situations where they are actually desired: for example we have recently shown that the degree of quantum entanglement - a crucial ingredient for quantum information processes - might be enhanced in nanostructures by a clever engineering of the potential in periodically alternated potential layers (superlattices). Nevertheless from the theoretical point of view the exact calculations of such inhomogeneous systems are computationally very expensive.Thus we here propose to construct and optimize densityfunctionals to be used in DFT calculations in local and nonlocal approximations for spatially inhomogeneous nanomaterials.