Related papers: Dielectric Response Near the Density-Driven Mott T…
Electronic correlated systems are often well described by dynamical mean field theory (DMFT). While DMFT studies have mainly focused hitherto on one-particle properties, valuable information is also enclosed into local two-particle Green's…
Dielectric responces of the one-dimentional electron system is investigated numerically. We treat an interacting one-dimentional spinless fermion model with disorder by using the Density Matrix Renormalization Group(DMRG) method which is…
Thermoelectric transport in strongly spin-orbit coupled two-dimensional Rashba system is studied using the exact solution of the linearized Boltzmann equation. Some unusual transport behaviors are revealed. We show that the electrical…
We studied an electron-induced metal-insulator transition in a two-terminal device based on oxide NdNiO3. In our device, the NdNiO3 is electrostatically doped by the voltage applied between the terminals, resulting in an asymmetric…
The high density of evanescent modes in the vicinity of a metal leads to enhancement of the near-field F\"{o}rster resonant energy transfer (FRET) rate. We present a classical approach to calculate the FRET rate based on the dyadic Green's…
We study evolution of metals from Mott insulators in the carrier-doped 2D Hubbard model using a cluster extension of the dynamical mean-field theory. While the conventional metal is simply characterized by the Fermi surface (pole of the…
Exchange interactions are a manifestation of the quantum mechanical nature of the electrons and play a key role in predicting the properties of materials from first principles. In density functional theory (DFT), a widely used approximation…
A new approach for calculating spectral density functions of strongly correlated electron systems is proposed within the exact diagonalization method of dynamical mean-field theory (DMFT). This approach is based on the analytic continuation…
The inverse problem of Kohn-Sham density functional theory (DFT) is often solved in an effort to benchmark and design approximate exchange-correlation potentials. The forward and inverse problems of DFT rely on the same equations but the…
We present a theoretical investigation of the electronic structure of rutile (metallic) and M$_1$ and M$_2$ monoclinic (insulating) phases of VO$_2$ employing a fully self-consistent combination of density functional theory and embedded…
A powerful new impurity solver is shown to permit a systematic study of the doping driven Mott transition in a one-band Hubbard model within the framework of single-site dynamical mean field theory. At small dopings and large interaction…
A self-consistent calculation scheme for correlated electron systems is created based on the density-functional theory (DFT). Our scheme is a multi-reference DFT (MR-DFT) calculation in which the electron charge density is reproduced by an…
I present a critical overview of so-called "{\it ab initio}" DFT (density fuctional theory) based calculation schemes for the description of the electronic structure, energy spectrum, and optical response for strongly correlated 3$d$…
Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…
Electronic properties of heterostructures in which a finite number of Mott-insulator layers are sandwiched by semi-infinite metallic leads are investigated by using the dynamical-mean-field method combined with the Keldysh Green's function…
We study the conductivity, density of states, and magnetic correlations of a two dimensional, two band fermion Hubbard model using determinant Quantum Monte Carlo (DQMC) simulations. We show that an orbitally selective Mott transition…
The interaction between itinerant and Mott localized electronic states in strongly correlated materials is studied within dynamical mean field theory in combination with the numerical renormalization group method. A novel nonmagnetic zero…
We study the optical response of a strongly correlated electron system near the metal-insulator transition using a mapping to the sine-Gordon model. With semiclassical quantization, the spectral weight is distributed between a Drude peak…
Time-Dependent Density Functional Theory (TDDFT) has recently been extended to describe many-body open quantum systems (OQS) evolving under non-unitary dynamics according to a quantum master equation. In the master equation approach,…
We use the two-step density-matrix renormalization group method to elucidate the long-standing issue of the universality class of the Mott transition in the Hubbard model in two dimensions. We studied a spatially anisotropic two-dimensional…