Related papers: Application of the shift-invert Lanczos algorithm …
Accurate computation of the Green's function is crucial for connecting experimental observations to the underlying quantum states. A major challenge in evaluating the Green's function in the time domain lies in the efficient simulation of…
Based on density functional theory (DFT), we have developed algorithms and a program code to investigate the electron transport characteristics for a variety of nanometer scaled devices in the presence of an external bias voltage. We…
The construction of the Hamiltonian matrix \textbf{H} is an essential, yet computationally expensive step in \textit{ab-initio} device simulations based on density-functional theory (DFT). In homogeneous structures, the fact that a unit…
Applications of the H\"uckel (tight binding) model are ubiquitous in quantum chemistry and solid state physics. The matrix representation of this model is isomorphic to an unoriented vertex adjacency matrix of a bipartite graph, which is…
The asymmetric Hubbard model is used in investigating the lattice gas of the moving particles of two types. The model is considered within the dynamical mean-field method. The effective single-site problem is formulated in terms of the…
Nonequilibrium Green's functions represent a promising tool for describing central nuclear reactions. Even at the single-particle level, though, the Green's functions contain more information that computers may handle in the foreseeable…
We review a recent approach for the simulation of many-body interacting systems based on an efficient generalization of the Lanczos method for Quantum Monte Carlo simulations. This technique allows to perform systematic corrections to a…
The principle and the efficiency of the Monte Carlo transfer-matrix algorithm are discussed. Enhancements of this algorithm are illustrated by applications to several phase transitions in lattice spin models. We demonstrate how the…
We introduce a method to evaluate the steady-state non-equilibrium Keldysh-Schwinger Green's functions for infinite systems subject to both an electric field and a coupling to reservoirs. The method we present exploits a physical…
We reformulate the Lanczos algorithm for quantum wave function propagation in terms of variational principle. By including some basis states of previous time steps into the variational subspace, the resultant accuracy increases by several…
In this work, the low rank approximation concept is extended to the non-equilibrium Green's function (NEGF) method to achieve a very efficient approximated algorithm for coherent and incoherent electron transport. This new method is applied…
Computation of the Green's function is crucial to study the properties of quantum many-body systems such as strongly correlated systems. Although the high-precision calculation of the Green's function is a notoriously challenging task on…
The transport and gain properties of quantum cascade (QC) structures are investigated using a nonequilibrium Green's function (NGF) theory which includes quantum effects beyond a Boltzmann transport description. In the NGF theory, we…
In the future, ab initio quantum simulations of heavy ion collisions may become possible with large-scale fault-tolerant quantum computers. We propose a quantum algorithm for studying these collisions by looking at a class of observables…
Two deterministic models for Brownian motion are investigated by means of numerical simulations and kinetic theory arguments. The first model consists of a heavy hard disk immersed in a rarefied gas of smaller and lighter hard disks acting…
A quantum transport model incorporating spin scattering processes is presented using the non-equilibrium Green's function (NEGF) formalism within the self-consistent Born approximation. This model offers a unified approach by capturing the…
The non-equilibrium Green's function method combined with density functional theory (NEGF-DFT) provides a rigorous framework for simulating nanoscale electronic transport, but its computational cost scales steeply with system size. Recent…
Many-body Green's functions encode all the properties and excitations of interacting electrons. While these are challenging to be evaluated accurately on a classical computer, recent efforts have been directed towards finding quantum…
We present a combination method based on orignal version of Davidson algorithm for extracting few of the lowest eigenvalues and eigenvectors of a sparse symmetric Hamiltonian matrix and the simplest version of Lanczos technique for…
We present an ongoing development of an existing code for calculating ground-state, steady-state, and transient properties of many-particle systems. The development involves the addition of the full four-index two electron integrals, which…