Related papers: Ab-initio procedure for effective models of correl…
We present a methodology to investigate phase-diagrams of quantum models based on the principle of the reduced basis method (RBM). The RBM is built from a few ground-state snapshots, i.e., lowest eigenvectors of the full system Hamiltonian…
We introduce a new paradigm for finite and infinite strict-one-dimensional uniform electron gases. In this model, $n$ electrons are confined to a ring and interact via a bare Coulomb operator. In the high-density limit (small-$r_s$, where…
Hybrid quantum/classical techniques can flexibly couple ab initio simulations to an empirical or elastic medium to model materials systems that cannot be contained in small periodic supercells. However, due to electronic non-locality a…
This paper reports a development in the proper symplectic decomposition (PSD) for model reduction of forced Hamiltonian systems. As an analogy to the proper orthogonal decomposition (POD), PSD is designed to build a symplectic subspace to…
Based on the minimal length concept, inspired by Heisenberg algebra, a closed analytical formula is derived for the energy spectrum of the prolate {\gamma}-rigid Bohr-Mottelson Hamiltonian of nuclei, within a quantum perturbation method…
Semiconducting transition metal dichalcogenides present a complex electronic band structure with a rich orbital contribution to their valence and conduction bands. The possibility to consider the electronic states from a tight-binding model…
In this contribution we investigate in mathematical modeling and efficient simulation of biological cells with a particular emphasis on effective modeling of structural properties that originate from active forces generated from…
We propose introducing an extended Hubbard Hamiltonian derived via the ab initio downfolding method, which was originally formulated for periodic materials, towards efficient quantum computing of molecular electronic structure calculations.…
In this work, we explore physical systems which support not only multipartite interparticle entanglement, but also intraparticle entanglement between different degrees of freedom of the constituent particles and entanglement between…
Contrary to the traditional pursuit of research on nonuniform sampling of bandlimited signals, the objective of the present paper is not to find sampling conditions that permit perfect reconstruction, but to perform the best possible signal…
A challenge - and opportunity - is offered to the Hubbard Model community of solutions extant for the strong coupling region. A rigorous and quantitatively demanding test - a Computer Lab - is presented based on certain exact results for…
We reduce two-body problem to the one-body problem in general case of deformed Heisenberg algebra leading to minimal length.Two-body problems with delta and Coulomb-like interactions are solved exactly. We obtain analytical expression for…
The effective on-site Coulomb interaction (Hubbard $U$) between localized \textit{d} electrons in 3\textit{d}, 4\textit{d}, and 5\textit{d} transition metals is calculated employing a new parameter-free realization of the constrained…
An alternative method is introduced to solve a simple two-dimensional models describing vibrational excitation and dissociation processes during the electron-molecule collisions. The model works with one electronic and one nuclear degree of…
We present a theoretical study of the low-energy physics of a quarter-hole-filled two-orbital bilayer Hubbard model motivated by transition-metal bilayer systems with strong orbital-selective interlayer hybridization. By explicitly treating…
We develop a spectral low-mode reduced solver for second-order elliptic boundary value problems with spatially varying diffusion coefficients. The approach projects standard finite difference or finite element discretization onto a global…
Two-body reduced density matrices (2RDMs) encode the essential two-electron physics of electronic states, but their quartic storage cost poses a major limitation in practical workflows. We investigate a simple protocol to compress both…
The derivation of effective spin models describing the low energy magnetic properties of undoped CuO_2-planes is reinvestigated. Our study aims at a quantitative determination of the parameters of effective spin models from those of a…
The discovery of two-dimensional (2D) materials possessing switchable spontaneous polarization with atomic thickness opens up exciting opportunities to realize ultrathin, high-density electronic devices with potential applications ranging…
The calculations of electronic transport coefficients and optical properties require a very dense interpolation of the electronic band structure in reciprocal space that is computationally expensive and may have issues with band crossing…