Related papers: Parallel implementation of electronic structure ei…
Quantum simulation of quantum chemistry is one of the most compelling applications of quantum computing. It is of particular importance in areas ranging from materials science, biochemistry and condensed matter physics. Here, we propose a…
We develop a fast solver for the spectral element method (SEM) applied to the two-sided fractional diffusion equation on uniform, geometric and graded meshes. By approximating the singular kernel with a degenerate kernel, we construct a…
We present the capabilities and results of the Parallel Edge-based Tool for Geophysical Electromagnetic modeling (PETGEM), as well as the physical and numerical foundations upon which it has been developed. PETGEM is an open-source and…
Traditional heterogeneous parallel algorithms, designed for heterogeneous clusters of workstations, are based on the assumption that the absolute speed of the processors does not depend on the size of the computational task. This assumption…
The recently developed energy conserving semi-implicit method (ECsim) for PIC simulation is applied to multiple scale problems where the electron-scale physics needs to be only partially retained and the interest is on the macroscopic or…
Poisson's equation is the canonical elliptic partial differential equation. While there exist fast Poisson solvers for finite difference and finite element methods, fast Poisson solvers for spectral methods have remained elusive. Here, we…
The procedure for simulating the nuclear magnetic resonance spectrum linked to the spin system of a molecule for a certain nucleus entails diagonalizing the associated Hamiltonian matrix. As the dimensions of said matrix grow exponentially…
Linear-scaling electronic-structure techniques, also called O(N) techniques, rely heavily on the multiplication of sparse matrices, where the sparsity arises from spatial cut-offs. In order to treat very large systems, the calculations must…
We propose an eigensolver and the corresponding package, GCGE, for solving large scale eigenvalue problems. This method is the combination of damping idea, subspace projection method and inverse power method with dynamic shifts. To reduce…
We formulate and implement a spectral method for solving the Schrodinger equation, as it applies to quasi-one-dimensional materials and structures. This allows for computation of the electronic structure of important technological materials…
The aim of this work is to present a parallel solver for a formulation of fluid-structure interaction (FSI) problems which makes use of a distributed Lagrange multiplier in the spirit of the fictitious domain method. The fluid subproblem,…
Quasi-degenerate eigenvalue problems are central to quantum chemistry and condensed-matter physics, where low-energy spectra often form manifolds of nearly degenerate states that determine physical properties. Standard quantum algorithms,…
Developing efficient path integral (PI) methods for atomistic simulations of vibrational spectra in heterogeneous condensed phases and interfaces has long been a challenging task. Here, we present the h-CMD method, short for hybrid centroid…
A hybrid computational approach that integrates the finite element method (FEM) with least squares support vector regression (LSSVR) is introduced to solve partial differential equations. The method combines FEM's ability to provide the…
This study addresses the challenge of simulating realistic particle systems by proposing a novel particle decomposition scheme that improves the parallel performance of surface resolved particle simulations. Realistic particle systems often…
We present an algorithm to parallelize the inverse fast multipole method (IFMM), which is an approximate direct solver for dense linear systems. The parallel scheme is based on a greedy coloring algorithm, where two nodes in the hierarchy…
We present an accelerated and hardware parallelized integral-equation solver for the problem of acoustic scattering by a two-dimensional surface in three-dimensional space. The approach is based, in part, on the novel Interpolated Factored…
In a context of document co-clustering, we define a new similarity measure which iteratively computes similarity while combining fuzzy sets in a three-partite graph. The fuzzy triadic similarity (FT-Sim) model can deal with uncertainty…
In this work, we present a parallel, fully-distributed finite element numerical framework to simulate the low-frequency electromagnetic response of superconducting devices, which allows to efficiently exploit HPC platforms. We select the…
Quantum simulations of electronic structure with a transformed Hamiltonian that includes some electron correlation effects are demonstrated. The transcorrelated Hamiltonian used in this work is efficiently constructed classically, at…