Related papers: Efficient dielectric matrix calculations using the…
The computational complexity of different steps of the basic SSA is discussed. It is shown that the use of the general-purpose "blackbox" routines (e.g. found in packages like LAPACK) leads to huge waste of time resources since the special…
The need for large-scale electronic structure calculations arises recently in the field of material physics and efficient and accurate algebraic methods for large simultaneous linear equations become greatly important. We investigate the…
A rigorous approach for solving canonical circular open-ended dielectric-lined waveguide diffraction problems is presented. This is continuation of our recent paper [1] where a simpler case of uniform dielectric filling has been considered.…
Graph Neural Networks (GNNs) excel in handling graph-structured data but often underperform in link prediction tasks compared to classical methods, mainly due to the limitations of the commonly used message-passing principle. Notably, their…
The density matrix renormalization group (DMRG) method allows for very precise calculations of ground state properties in low-dimensional strongly correlated systems. We investigate two methods to expand the DMRG to calculations of…
We propose an efficient computational method for evaluating the self-energy matrices of electrodes to study ballistic electron transport properties in nanoscale systems. To reduce the high computational cost incurred in large systems, a…
The full-potential linearized augmented-plane wave (FP-LAPW) method is well known to enable most accurate calculations of the electronic structure and magnetic properties of crystals and surfaces. The implementation of atomic forces has…
The distribution of the eigenvalues of a Hermitian matrix (or of a Hermitian matrix pencil) reveals important features of the underlying problem, whether a Hamiltonian system in physics, or a social network in behavioral sciences. However,…
An extremely common bottleneck encountered in statistical learning algorithms is inversion of huge covariance matrices, examples being in evaluating Gaussian likelihoods for a large number of data points. We propose general parallel…
Maxwell's equations for electrodynamics of dispersive and absorptive (passive) media are written in the form of the Schr\"odinger equation with a non-Hermitian Hamiltonian. The Lanczos time-propagation scheme is modified to include…
Weighted-sum energy efficiency (WSEE) is a key performance metric in heterogeneous networks, where the nodes may have different energy efficiency (EE) requirements. Nevertheless, WSEE maximization is a challenging problem due to its…
We investigate the solution of low-rank matrix approximation problems using the truncated SVD. For this purpose, we develop and optimize GPU implementations for the randomized SVD and a blocked variant of the Lanczos approach. Our work…
We consider the approximation of $B^T (A+sI)^{-1} B$ for large s.p.d. $A\in\mathbb{R}^{n\times n}$ with dense spectrum and $B\in\mathbb{R}^{n\times p}$, $p\ll n$. We target the computations of Multiple-Input Multiple-Output (MIMO) transfer…
We start from the polynomic interatomic potentials introduced by Wojde{\l} et al. [J. Phys. Condens. Matt. 25, 305401(2013)] and take advantage of one of their key features -- namely, the linear dependence of the energy on the potential's…
The use of orthonormal wavelet basis functions for solving singular integral scattering equations is investigated. It is shown that these basis functions lead to sparse matrix equations which can be solved by iterative techniques. The…
The 2-D discrete wavelet transform (DWT) can be found in the heart of many image-processing algorithms. Until recently, several studies have compared the performance of such transform on various shared-memory parallel architectures,…
This paper presents a new and efficient numerical algorithm for the biharmonic equation by using weak Galerkin (WG) finite element methods. The WG finite element scheme is based on a variational form of the biharmonic equation that is…
This paper proposes a harmonic Lanczos bidiagonalization method for computing some interior singular triplets of large matrices. It is shown that the approximate singular triplets are convergent if a certain Rayleigh quotient matrix is…
The present review will focus on recent development of exact-diagonali- zation (ED) methods that use Lanczos algorithm to transform large sparse matrices onto the tridiagonal form. We begin with a review of basic principles of the Lanczos…
A theory is presented for a novel recursion method for O(N) ab initio tight-binding calculations. A long-standing problem of generalizing the recursion method to a non-orthogonal basis, which is a crucial step to make the recursion method…