Related papers: Ab-initio procedure for effective models of correl…
We employ ptychography, a phase-retrieval imaging technique, to show experimentally for the first time that a partially coherent high-energy matter (electron) wave emanating from an extended source can be decomposed into a set of mutually…
We present recent theoretical results on superconductivity in correlated-electron systems, especially in the two-dimensional Hubbard model and the three-band d-p model. The mechanism of superconductivity in high-temperature superconductors…
We develop an accurate nanoelectronic modeling approach for realistic three-dimensional topological insulator nanostructures and investigate their low-energy surface-state spectrum. Starting from the commonly considered four-band…
The generator coordinate method begins with the variational construction of a set of non-orthogonal mean-field states that span a subspace of the full many-body Hilbert space. These states are then often projected onto states with good…
Entanglement is the fundamental difference between classical and quantum systems and has become one of the guiding principles in the exploration of high- and low-energy physics. The calculation of entanglement entropies in interacting…
The electronic structure of the molecular compound (TTM-TTP)I_3, which exhibits a peculiar intra-molecular charge ordering, has been studied using multi-configuration ab initio calculations. First we derive an effective Hubbard-type model…
Ab-initio, self-consistent electronic energy bands of rutile TiO2 are reported within the local density functional approximation (LDA). Our first principle, non-relativistic and ground state calculations employed a local density functional…
$\mathrm{CuO}$ atomic thin monolayer ($\mathrm{mlCuO}$) was synthesized recently. Interest in the $\mathrm{mlCuO}$ is based on its close relation to $\mathrm{CuO_2}$ layers in typical high temperature cuprate superconductors. Here, we…
Ab initio determination of model Hamiltonian parameters for strongly correlated materials is a key issue in applying many-particle theoretical tools to real narrow-band materials. We propose a self-contained calculation scheme to construct,…
The band-unfolding method is widely used to calculate the effective band structures of a disordered system from its supercell model. The unfolded band structures show the crystallographic symmetry of the underlying structure, where the…
We investigate the extended Hubbard model as an approximation to the local and spatial entanglement of a one-dimensional chain of nanostructures where the particles interact via a long range interaction represented by a `soft' Coulomb…
The Hubbard model is the simplest model that is believed to exhibit superconductivity arising from purely repulsive interactions, and has been extensively applied to explore a variety of unconventional superconducting systems. Here we study…
This PhD thesis conducts a focused study of strongly correlated materials with localized electron orbitals. We have studied two real materials (LuNiO$_3$ and VO$_2$) and one model system, i.e., the Anderson impurity model. The thesis is…
Though several theoretical models have been proposed to design electronic flat-bands, the definite experimental realization in two-dimensional atomic crystal is still lacking. Here we propose a novel and realistic flat-band model based on…
We perform a first principles band calculation for a group of quasi-two-dimensional organic conductors \beta-(BDA-TTP)2MF6 (M=P, As, Sb, Ta). The ab-initio calculation shows that the density of states (DOS) is correlated with the band width…
Recent theoretical and experimental studies suggest that van der Waals heterostructures with n- and p-doped bilayers of transition metal dichalcogenides are promising facilitators of exciton superfluidity. Exciton superfluidity in such…
In this study, we systematically investigate 3D momentum($\hbar k$)-resolved electronic structures of Ruddlesden-Popper-type iridium oxides Sr$_{n+1}$Ir$_n$O$_{3n+1}$ using soft-x-ray (SX) angle-resolved photoemission spectroscopy (ARPES).…
An ab initio approach formulated under an entropy-inspired repartitioning of the electronic Hamiltonian is presented. This ansatz produces orbital eigenvalues each shifted by entropic contributions expressed as subsets of scaled pair…
Motivated by recent experiments on correlated van der Waals materials, including twisted and rhombohedral graphene and twisted WSe$_2$, we perform an analytical and numerical study of the effects of strong on-site and short-range…
We study quasi-one-dimensional strongly correlated materials using a multi-step approach based on density functional theory, downfolding techniques, and tensor-network simulations. The downfolding procedure yields effective multiband…