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Study of the properties of nanostructures via DFT calculations

Grant number: 17/24636-2
Support type:Scholarships in Brazil - Scientific Initiation
Effective date (Start): March 01, 2018
Effective date (End): February 28, 2019
Field of knowledge:Physical Sciences and Mathematics - Chemistry
Principal Investigator:Vivian Vanessa França Henn
Grantee:Gabriela Anjos de Stefano Escaliante
Home Institution: Instituto de Química (IQ). Universidade Estadual Paulista (UNESP). Campus de Araraquara. Araraquara , SP, Brazil

Abstract

Technological devices using nanostructured materials have become real in particular due to the development of experimental control in the deposition of atoms or molecules for the nanostructures fabrication. However in order to maximize the utility of such systems one needs to theoretically investigate their properties, what implies it is necessary a quantum treatment of complex systems. In this context, Density Functional Theory (DFT) appears as a powerful computational method for studying nanostructured materials. In this project we propose to investigate the properties of nanostructures described by the Hubbard model via DFT calculations. Among the properties we will analyze are energy, density profiles and entanglement entropy. The later quantity is a key ingredient for quantum information theory and therefore is essential for the development of new devices for processing quantum information. (AU)