Quantum phase transitions in nanomaterials: developing of density functionals and their applications via DFT

• Grant number: 21/06744-8
• Support Opportunities: Research Grants - Young Investigators Grants - Phase 2
• Start date: February 01, 2022
• End date: January 31, 2027
• Field of knowledge: Physical Sciences and Mathematics - Chemistry
• Principal Investigator: Vivian Vanessa França Henn
• Grantee: Vivian Vanessa França Henn
• Host Institution: Instituto de Química (IQ). Universidade Estadual Paulista (UNESP). Campus de Araraquara. Araraquara , SP, Brazil
• Associated research grant: 13/15982-3 - Density functional theory and applications to solids and cold atoms systems, AP.JP
• Associated scholarship(s): 24/23782-9 - Impact of Defects in Plumbene on Hydrogen Adsorption: A Density Functional Theory Approach, BP.IC; 24/10789-5 - Development and optimization of density functionals for the Hubbard model, BP.PD; 23/00510-0 - Quantum Phase Transitions in inhomogeneous nanomaterials, BP.PD

Abstract

Spatial inhomogeneities, such as boundaries, localized impurities, confining potentials and disorder, are natural in realistic nanomaterials. Density Functional Theory (DFT) is a powerful tool for investigating interacting and spatially inhomogeneous nanostructures. Nevertheless the success of the DFT calculations are extremely dependent on the density functionals adopted. In this project, we propose to construct, optimize and apply density functionals for DFT calculations to investigate quantum entanglement and quantum phase transitions in inhomogeneous nanomaterials. We will explore critical phenomena in metals, conventional superfluids and exotic superfluids, as well as their relation to the degree of entanglement of the nanomaterials. Studies involving entangled states are timely for the development of quantum technologies. (AU)

Scientific publications

(4)

(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)

PAULETTI, T.; SANINO, M.; GIMENES, L.; CARVALHO, I. M.; FRANCA, V. V.. Quantum phase transitions in one-dimensional nanostructures: a comparison between DFT and DMRG methodologies. Journal of Molecular Modeling, v. 30, n. 8, p. 11-pg., 2024-08-01. (21/02342-2, 23/00510-0, 21/06744-8, 23/02293-7)

CANELLA, G. A.; ZAWADZKI, K.; FRANCA, V. V.. Effects of temperature and magnetization on the Mott-Anderson physics in one-dimensional disordered systems. SCIENTIFIC REPORTS, v. 12, n. 1, p. 6-pg., 2022-05-24. (19/15560-8, 16/01343-7, 20/13115-4, 21/06744-8)

ZAWADZKI, KRISSIA; CANELLA, GUILHERME A.; FRANCA, VIVIAN V.; D'AMICO, IRENE. Work Statistics and Entanglement Across the Fermionic Superfluid-Insulator Transition. ADVANCED QUANTUM TECHNOLOGIES, v. 7, n. 3, p. 11-pg., 2024-01-20. (21/06744-8, 22/05198-2)

PAULETTI, T.; SILVA, M. A. G.; CANELLA, G. A.; FRANCA, V. V.. Linear entropy fails to predict entanglement behavior in low-density fermionic systems. PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, v. 644, p. 8-pg., 2024-05-27. (21/06744-8)