ELSI: A Unified Software Interface for Kohn-Sham Electronic Structure Solvers

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 electronic structure codes, based on similar matrix expressions, and by high-performance computation. We here present a unified software interface, ELSI, to access different strategies that address the Kohn-Sham eigenvalue problem. Currently supported algorithms include the dense generalized eigensolver library ELPA, the orbital minimization method implemented in libOMM, and the pole expansion and selected inversion (PEXSI) approach with lower computational complexity for semilocal density functionals. The ELSI interface aims to simplify the implementation and optimal use of the different strategies, by offering (a) a unified software framework designed for the electronic structure solvers in Kohn-Sham density-functional theory; (b) reasonable default parameters for a chosen solver; (c) automatic conversion between input and internal working matrix formats, and in the future (d) recommendation of the optimal solver depending on the specific problem. Comparative benchmarks are shown for system sizes up to 11,520 atoms (172,800 basis functions) on distributed memory supercomputing architectures.Comment: 55 pages, 14 figures, 2 table

Efficient GPU implementation of a Boltzmann‑Schrödinger‑Poisson solver for the simulation of nanoscale DG MOSFETs

81–102, 2019) describes an efficient and accurate solver for nanoscale DG MOSFETs through a deterministic Boltzmann-Schrödinger-Poisson model with seven electron–phonon scattering mechanisms on a hybrid parallel CPU/GPU platform. The transport computational phase, i.e. the time integration of the Boltzmann equations, was ported to the GPU using CUDA extensions, but the computation of the system’s eigenstates, i.e. the solution of the Schrödinger-Poisson block, was parallelized only using OpenMP due to its complexity. This work fills the gap by describing a port to GPU for the solver of the Schrödinger-Poisson block. This new proposal implements on GPU a Scheduled Relaxation Jacobi method to solve the sparse linear systems which arise in the 2D Poisson equation. The 1D Schrödinger equation is solved on GPU by adapting a multi-section iteration and the Newton-Raphson algorithm to approximate the energy levels, and the Inverse Power Iterative Method is used to approximate the wave vectors. We want to stress that this solver for the Schrödinger-Poisson block can be thought as a module independent of the transport phase (Boltzmann) and can be used for solvers using different levels of description for the electrons; therefore, it is of particular interest because it can be adapted to other macroscopic, hence faster, solvers for confined devices exploited at industrial level.Project PID2020-117846GB-I00 funded by the Spanish Ministerio de Ciencia e InnovaciónProject A-TIC-344-UGR20 funded by European Regional Development Fund

An Accelerated Conjugate Gradient Algorithm to Compute Low-Lying Eigenvalues --- a Study for the Dirac Operator in SU(2) Lattice QCD

The low-lying eigenvalues of a (sparse) hermitian matrix can be computed with controlled numerical errors by a conjugate gradient (CG) method. This CG algorithm is accelerated by alternating it with exact diagonalisations in the subspace spanned by the numerically computed eigenvectors. We study this combined algorithm in case of the Dirac operator with (dynamical) Wilson fermions in four-dimensional \SUtwo gauge fields. The algorithm is numerically very stable and can be parallelized in an efficient way. On lattices of sizes $4^4-16^4$ an acceleration of the pure CG method by a factor of~$4-8$ is found.Comment: 25 pages, uuencoded tar-compressed .ps-fil

Approximating spectral densities of large matrices

In physics, it is sometimes desirable to compute the so-called \emph{Density Of States} (DOS), also known as the \emph{spectral density}, of a real symmetric matrix $A$. The spectral density can be viewed as a probability density distribution that measures the likelihood of finding eigenvalues near some point on the real line. The most straightforward way to obtain this density is to compute all eigenvalues of $A$. But this approach is generally costly and wasteful, especially for matrices of large dimension. There exists alternative methods that allow us to estimate the spectral density function at much lower cost. The major computational cost of these methods is in multiplying $A$ with a number of vectors, which makes them appealing for large-scale problems where products of the matrix $A$ with arbitrary vectors are relatively inexpensive. This paper defines the problem of estimating the spectral density carefully, and discusses how to measure the accuracy of an approximate spectral density. It then surveys a few known methods for estimating the spectral density, and proposes some new variations of existing methods. All methods are discussed from a numerical linear algebra point of view