Related papers: Block bond-order potential as a convergent moments…
The solution of linear non-autonomous ordinary differential equation systems (also known as the time-ordered exponential) is a computationally challenging problem arising in a variety of applications. In this work, we present and study a…
The dynamical properties of an extended Hubbard model, which is relevant to quarter-filled layered organic molecular crystals, are analyzed. We have computed the dynamical charge correlation function, spectral density, and optical…
The O(N) and parallelization techniques have been successfully applied in tight-binding molecular-dynamics simulations of single-walled carbon nanotubes (SWNTs) of various chiralities. The accuracy of the O(N) description is found to be…
We propose a generalized Lanczos method to generate the many-body basis states of quantum lattice models using tensor-network states (TNS). The ground-state wave function is represented as a linear superposition composed from a set of TNS…
We report an attempt to calculate energy eigenvalues of large quantum systems by the diagonalization of an effectively truncated Hamiltonian matrix. For this purpose we employ a specific way to systematically make a set of orthogonal states…
Bloch oscillations (BOs), i.e. the oscillatory motion of a quantum particle in a periodic potential, are one of the most striking effects of coherent quantum transport in the matter. In the semiclassical picture, it is well known that BOs…
We increase the efficiency of a recently proposed time integration scheme for time dependent quantum transport by using the Lanczos method for time evolution. We illustrate our modified scheme in terms of a simple one dimensional model. Our…
In Born-Oppenheimer molecular dynamics (BOMD) simulations based on density functional theory (DFT), the potential energy and the interatomic forces are calculated from an electronic ground state density that is determined by an iterative…
We consider an autocorrelation function of a quantum mechanical system through the lens of the so-called recursive method, by iteratively evaluating Lanczos coefficients, or solving a system of coupled differential equations in the Mori…
We present a compelling response of a low-dimensional strongly correlated system to an external perturbation. Using the time-dependent Lanczos method we investigate a nonequilibrium evolution of the half-filled one-dimensional extended…
We propose an efficient reduced-order technique for electronic structure calculations of semiconductor nanostructures, suited for inclusion in full-band quantum transport simulators. The model is based on the linear combination of bulk…
Designs for Order-of-Addition (OofA) experiments have received growing attention due to their impact on responses based on the sequence of component addition. In certain cases, these experiments involve heterogeneous groups of units, which…
A time-dependent equation of motion coupled cluster singles and doubles (TD-EOM-CCSD) method is implemented, which uses a reduced basis calculated with the asymmetric band Lanczos algorithm. The approach is used to study weak-field…
We show how bond order emerges due to light mediated synthetic interactions in ultracold atoms in optical lattices in an optical cavity. This is a consequence of the competition between both short- and long-range interactions designed by…
For some years Lanczos moments methods have been combined with large-scale shell-model calculations in evaluations of the spectral distributions of certain operators. This technique is of great value because the alternative, a…
The time-ordered exponential is defined as the function that solves a system of coupled first-order linear differential equations with generally non-constant coefficients. In spite of being at the heart of much system dynamics, control…
An application of an effective numerical algorithm for solving eigenvalue problems which arise in modelling electronic properties of quantum disordered systems is considered. We study the electron states at the localization-delocalization…
Various recurrence relations between formal orthogonal polynomials can be used to derive Lanczos-type algorithms. In this paper, we consider recurrence relation $A_{12}$ for the choice $U_i(x)=P_i(x)$, where $U_i$ is an auxiliary family of…
This paper studies the bond valence method (BVM) and its application in the non-isovalent semiconductor alloy (GaN)$_{\rm{1-x}}$(ZnO)$_{\rm{x}}$. Particular attention is paid to the role of short-range order (SRO). A physical interpretation…
This paper presents a new approach for solving the close evaluation problem in three dimensions, commonly encountered while solving linear elliptic partial differential equations via potential theory. The goal is to evaluate layer…