Related papers: Parallel implementation of electronic structure ei…
Optimally hybrid numerical solvers were constructed for massively parallel generalized eigenvalue problem (GEP).The strong scaling benchmark was carried out on the K computer and other supercomputers for electronic structure calculation…
A linear-algebraic theory called 'multiple Arnoldi method' is presented and realizes large-scale (order-N) electronic structure calculation with generalized eigen-value equations. A set of linear equations, in the form of (zS-H) x = b, are…
Solving the electronic structure from a generalized or standard eigenproblem is often the bottleneck in large scale calculations based on Kohn-Sham density-functional theory. This problem must be addressed by essentially all current…
We present a hybrid OpenMP/Charm++ framework for solving the $\mathcal{O} (N)$ Self-Consistent-Field eigenvalue problem with parallelism in the strong scaling regime, $P\gg{N}$, where $P$ is the number of cores, and $N$ a measure of system…
The aggregated unfitted finite element method (AgFEM) is a methodology recently introduced in order to address conditioning and stability problems associated with embedded, unfitted, or extended finite element methods. The method is based…
We propose an adaptive planewave method for eigenvalue problems in electronic structure calculations. The method combines a priori convergence rates and accurate a posteriori error estimates into an effective way of updating the energy…
We compare different Poisson solvers within the context of an electrostatic Vlasov-Poisson system. These schemes are implemented as part of the IPPL (Independent Parallel Particle Layer) library (Frey et al., 2024), which provides…
The superior ability of nanostructures to manipulate light has propelled extensive applications in nano-electromagnetic components and devices. Computational electromagnetics plays a critical role in characterizing and optimizing the…
A numerical scheme is presented for approximating fractional order Poisson problems in two and three dimensions. The scheme is based on reformulating the original problem posed over $\Omega$ on the extruded domain…
Full-wave 3D electromagnetic simulations of complex planar devices, multilayer interconnects, and chip packages are presented for wide-band frequency-domain analysis using the finite difference integration technique developed in the PETSc…
Quantum computers can be used to address molecular structure, materials science and condensed matter physics problems, which currently stretch the limits of existing high-performance computing resources. Finding exact numerical solutions to…
In this paper, a parallel overlapping domain decomposition preconditioner is proposed to solve the linear system of equations arising from the extended finite element discretization of elastic crack problems. The algorithm partitions the…
In one of the most important methods in Density Functional Theory - the Full-Potential Linearized Augmented Plane Wave (FLAPW) method - dense generalized eigenproblems are organized in long sequences. Moreover each eigenproblem is strongly…
This paper describes a software package called EVSL (for EigenValues Slicing Library) for solving large sparse real symmetric standard and generalized eigenvalue problems. As its name indicates, the package exploits spectrum slicing, a…
In many scientific applications the solution of non-linear differential equations are obtained through the set-up and solution of a number of successive eigenproblems. These eigenproblems can be regarded as a sequence whenever the solution…
We discuss the scalable parallel solution of the Poisson equation within a Particle-In-Cell (PIC) code for the simulation of electron beams in particle accelerators of irregular shape. The problem is discretized by Finite Differences.…
In Density Functional Theory simulations based on the LAPW method, each self-consistent field cycle comprises dozens of large dense generalized eigenproblems. In contrast to real-space methods, eigenpairs solving for problems at distinct…
In this paper, we present a novel parallel augmented subspace method and build a package Parallel Augmented Subspace Eigensolver (PASE) for solving large scale eigenvalue problems by the massively parallel finite element discretization.…
In this paper, we propose an orbital iteration based parallel approach for electronic structure calculations. This approach is based on our understanding of the single-particle equations of independent particles that move in an effective…
We propose a novel numerical algorithm for computing the electronic structure related eigenvalue problem of incommensurate systems. Unlike the conventional practice that approximates the system by a large commensurate supercell, our…