Theoretical development and first-principles analysis of strongly correlated systems

Date
2016-01-01
Authors
Liu, Chen
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Altmetrics
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Research Projects
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Physics and Astronomy
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Abstract

A variety of quantum many-body methods have been developed for studying the strongly correlated electron systems. We have also proposed a computationally efficient and accurate approach, named the correlation matrix renormalization (CMR) method to address the challenges. The theoretic development and benchmark tests of the CMR method are included in this thesis. Meanwhile, ground state total energy is the most important property of electronic calculations. We also investigated an alternative approach to calculate the total energy, and extended this method for magnetic anisotropy energy of ferromagnetic materials. In addition, another theoretical tool, dynamical mean-field theory on top of the density functional theory, has also been used in electronic structure calculations for an Iridium oxide to study the phase transition, which results from an interplay of the d electrons' internal degrees of freedom.

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correlation matrix renormalization, dynamical mean-field theory, magnetic anisotropy energy, strongly correlated electron system
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