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

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)

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