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The configuration interaction relativistic Hartree-Fock (CI-RHF) model is developed in this work. Compared to the conventional configuration interaction shell model (CISM), the CI-RHF model can be applied to study the structural properties…
We investigate the physics of quasicrystalline models in the presence of a uniform magnetic field, focusing on the presence and construction of topological states. This is done by using the Hofstadter model but with the sites and couplings…
This paper introduces and analyses the new grid-based tensor approach to approximate solution of the elliptic eigenvalue problem for the 3D lattice-structured systems. We consider the linearized Hartree-Fock equation over a spatial…
Phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) has emerged as a promising electronic structure method for correlated electronic systems. However, the quality of its predictions depends critically on the choice of trial…
To understand the essence of the exciton Mott transition in three-dimensional electron-hole systems, the metal-insulator transition is studied for a two-band Hubbard model in infinite dimensions with interactions of electron-electron…
We investigate how entangled states can be created by considering collections of point-particles arranged at different spatial configurations, i.e., Fock states with spatial constraints. This type of states can be realized in Hubbard chains…
We study the behavior of Hartree-Fock (HF) solutions in the vicinity of conical intersections. These are here understood as regions of a molecular potential energy surface characterized by degenerate or nearly-degenerate eigenfunctions with…
We study the topological optical states in one-dimensional (1D) dimerized ultracold atomic chains, as an extension of the Su-Schrieffer-Heeger (SSH) model. By taking the fully retarded near-field and far-field dipole-dipole interactions…
A two-dimensional topological insulator may arise in a centrosymmetric commensurate N\'{e}el antiferromagnet (AF), where staggered magnetization breaks both the elementary translation and time reversal, but retains their product as a…
We propose the entanglement dipole polarization to describe the topological quadrupole phase. The quadrupole moment can be regarded as a pair of the dipole moment, in which the total dipole moment is canceled. The entanglement polarization,…
For 2D topological insulators with strong electron-hole hybridization, such as HgTe/CdTe quantum wells, the widely used 4 x 4 k.p Hamiltonian based on the first electron and heavy hole sub-bands yields an equal number of physical and…
We investigate bilayer and trilayer systems composed of topologically distinct, vertically stacked layers, forming topological heterostructures based on the Benalcazar-Bernevig-Hughes model. We find that a topological phase transition…
Li and Haldane conjectured and numerically substantiated that the entanglement spectrum of the reduced density matrix of ground-states of time-reversal breaking topological phases (fractional quantum Hall states) contains information about…
We study the scattering resonances of one-dimensional deterministic aperiodic chains of electric dipoles using the vectorial Green's matrix method, which accounts for both short- and long-range electromagnetic interactions in open…
Lattices with a basis can host crystallographic defects which share the same topological charge (e.g.~the Burgers vector $\vec b$ of a dislocation) but differ in their microscopic structure of the core. We demonstrate that in insulators…
L\"owdin's symmetry dilemma is an ubiquitous issue in approximate quantum chemistry. In the context of Hartree-Fock (HF) theory, the use of Slater determinants with some imposed constraints to preserve symmetries of the exact problem may…
Despite extensive studies on the one-dimensional Su-Schrieffer-Heeger-Hubbard (SSHH) model, the variant incorporating next-nearest neighbour hopping remains largely unexplored. Here, we investigate the ground-state properties of this…
We have obtained the exact ground state wave functions of the Anderson-Hubbard model for different electron fillings on a 4x4 lattice with periodic boundary conditions - for 1/2 filling such ground states have roughly 166 million states.…
We calculate the effective interaction $W_{eff}$ between two holes added to the ground state of the repulsive three-band Hubbard model. To make contact with Cooper theory and with earlier Hubbard model cluster studies, we first use a…
We have theoretically studied the G-center in bulk silicon material using the empirical tight-binding model for calculations of unfolded band structures with configuration interaction correction for the exciton at $\Gamma$ point of the…