In this paper, a Parallel Direct Eigensolver for Sequences of Hermitian Eigenvalue Problems with no tridiagonalization is proposed, denoted by \texttt{PDESHEP}, and it combines direct methods with iterative methods. \texttt{PDESHEP} first reduces a Hermitian matrix to its banded form, then applies a spectrum slicing algorithm to the banded matrix, and finally computes the eigenvectors of the original matrix via backtransform. Therefore, compared with conventional direct eigensolvers, \texttt{PDESHEP} avoids tridiagonalization, which consists of many memory-bounded operations. In this work, the iterative method in \texttt{PDESHEP} is based on the contour integral method implemented in FEAST. The combination of direct methods with iterative methods for banded matrices requires some efficient data redistribution algorithms both from 2D to 1D and from 1D to 2D data structures. Hence, some two-step data redistribution algorithms are proposed, which can be $10\times$ faster than ScaLAPACK routine \texttt{PXGEMR2D}. For the symmetric self-consistent field (SCF) eigenvalue problems, \texttt{PDESHEP} can be on average $1.25\times$ faster than the state-of-the-art direct solver in ELPA when using $4096$ processes. Numerical results are obtained for dense Hermitian matrices from real applications and large real sparse matrices from the SuiteSparse collection.
We consider statistical models arising from the common set of solutions to a sparse polynomial system with general coefficients. The maximum likelihood degree counts the number of critical points of the likelihood function restricted to the model. We prove the maximum likelihood degree of a sparse polynomial system is determined by its Newton polytopes and equals the mixed volume of a related Lagrange system of equations.
The eigenvector-eigenvalue identity, formally named by Peter B. Denton, Stephen J. Parker, Terence Tao, Xining Zhang [Bull. Math. Amer. Soc., 2021], which is a basic and important identity in linear commutative algebra. In this paper, we extend the eigenvector-eigenvalue identity to the quaternion division ring, which is non-commutative. A version of eigenvector-eigenvalue identity for the quaternion matrix is established. Furthermore, we give a new method and algorithm to compute the eigenvectors from the right eigenvalues for the quaternion Hermitian matrix. A program is designed to realize the algorithm to compute the eigenvectors. An open problem ends the paper. Some examples show a good performance of the algorithm and the program.
Certain simplicial complexes are used to construct a subset $D$ of $\mathbb{F}_{2^n}^m$ and $D$, in turn, defines the linear code $C_{D}$ over $\mathbb{F}_{2^n}$ that consists of $(v\cdot d)_{d\in D}$ for $v\in \mathbb{F}_{2^n}^m$. Here we deal with the case $n=3$, that is, when $C_{D}$ is an octanary code. We establish a relation between $C_{D}$ and its binary subfield code $C_{D}^{(2)}$ with the help of a generator matrix. For a given length and dimension, a code is called distance optimal if it has the highest possible distance. With respect to the Griesmer bound, five infinite families of distance optimal codes are obtained, and sufficient conditions for certain linear codes to be minimal are established.
This paper considers the problem of inference in cluster randomized experiments when cluster sizes are non-ignorable. Here, by a cluster randomized experiment, we mean one in which treatment is assigned at the level of the cluster; by non-ignorable cluster sizes we mean that "large" clusters and "small" clusters may be heterogeneous, and, in particular, the effects of the treatment may vary across clusters of differing sizes. In order to permit this sort of flexibility, we consider a sampling framework in which cluster sizes themselves are random. In this way, our analysis departs from earlier analyses of cluster randomized experiments in which cluster sizes are treated as non-random. We distinguish between two different parameters of interest: the equally-weighted cluster-level average treatment effect, and the size-weighted cluster-level average treatment effect. For each parameter, we provide methods for inference in an asymptotic framework where the number of clusters tends to infinity and treatment is assigned using simple random sampling. We additionally permit the experimenter to sample only a subset of the units within each cluster rather than the entire cluster and demonstrate the implications of such sampling for some commonly used estimators. A small simulation study shows the practical relevance of our theoretical results.
Emulators that can bypass computationally expensive scientific calculations with high accuracy and speed can enable new studies of fundamental science as well as more potential applications. In this work we discuss solving a system of constraint equations efficiently using a self-learning emulator. A self-learning emulator is an active learning protocol that can be used with any emulator that faithfully reproduces the exact solution at selected training points. The key ingredient is a fast estimate of the emulator error that becomes progressively more accurate as the emulator is improved, and the accuracy of the error estimate can be corrected using machine learning. We illustrate with three examples. The first uses cubic spline interpolation to find the solution of a transcendental equation with variable coefficients. The second example compares a spline emulator and a reduced basis method emulator to find solutions of a parameterized differential equation. The third example uses eigenvector continuation to find the eigenvectors and eigenvalues of a large Hamiltonian matrix that depends on several control parameters.
Multigrid is a powerful solver for large-scale linear systems arising from discretized partial differential equations. The convergence theory of multigrid methods for symmetric positive definite problems has been well developed over the past decades, while, for nonsymmetric problems, such theory is still not mature. As a foundation for multigrid analysis, two-grid convergence theory plays an important role in motivating multigrid algorithms. Regarding two-grid methods for nonsymmetric problems, most previous works focus on the spectral radius of iteration matrix or rely on convergence measures that are typically difficult to compute in practice. Moreover, the existing results are confined to two-grid methods with exact solution of the coarse-grid system. In this paper, we analyze the convergence of a two-grid method for nonsymmetric positive definite problems (e.g., linear systems arising from the discretizations of convection-diffusion equations). In the case of exact coarse solver, we establish an elegant identity for characterizing two-grid convergence factor, which is measured by a smoother-induced norm. The identity can be conveniently used to derive a class of optimal restriction operators and analyze how the convergence factor is influenced by restriction. More generally, we present some convergence estimates for an inexact variant of the two-grid method, in which both linear and nonlinear coarse solvers are considered.
This extensive revision of my paper "Description of an $O(\text{poly}(n))$ Algorithm for NP-Complete Combinatorial Problems" will dramatically simplify the content of the original paper by solving subset-sum instead of $3$-SAT. I will first define the "product-derivative" method which will be used to generate a system of equations for solving unknown polynomial coefficients. Then I will describe the "Dragonfly" algorithm usable to solve subset-sum in $O(n^{16}\log(n))$ which is itself composed of a set of symbolic algebra steps on monic polynomials to convert a subset, $S_T$, of a set of positive integers, $S$, with a given target sum, $T$ into a polynomial with roots corresponding to the elements of $S_T$.
The minimum energy path (MEP) describes the mechanism of reaction, and the energy barrier along the path can be used to calculate the reaction rate in thermal systems. The nudged elastic band (NEB) method is one of the most commonly used schemes to compute MEPs numerically. It approximates an MEP by a discrete set of configuration images, where the discretization size determines both computational cost and accuracy of the simulations. In this paper, we consider a discrete MEP to be a stationary state of the NEB method and prove an optimal convergence rate of the discrete MEP with respect to the number of images. Numerical simulations for the transitions of some several proto-typical model systems are performed to support the theory.
The numerical solution of singular eigenvalue problems is complicated by the fact that small perturbations of the coefficients may have an arbitrarily bad effect on eigenvalue accuracy. However, it has been known for a long time that such perturbations are exceptional and standard eigenvalue solvers, such as the QZ algorithm, tend to yield good accuracy despite the inevitable presence of roundoff error. Recently, Lotz and Noferini quantified this phenomenon by introducing the concept of $\delta$-weak eigenvalue condition numbers. In this work, we consider singular quadratic eigenvalue problems and two popular linearizations. Our results show that a correctly chosen linearization increases $\delta$-weak eigenvalue condition numbers only marginally, justifying the use of these linearizations in numerical solvers also in the singular case. We propose a very simple but often effective algorithm for computing well-conditioned eigenvalues of a singular quadratic eigenvalue problems by adding small random perturbations to the coefficients. We prove that the eigenvalue condition number is, with high probability, a reliable criterion for detecting and excluding spurious eigenvalues created from the singular part.
Decomposition-based evolutionary algorithms have become fairly popular for many-objective optimization in recent years. However, the existing decomposition methods still are quite sensitive to the various shapes of frontiers of many-objective optimization problems (MaOPs). On the one hand, the cone decomposition methods such as the penalty-based boundary intersection (PBI) are incapable of acquiring uniform frontiers for MaOPs with very convex frontiers. On the other hand, the parallel reference lines of the parallel decomposition methods including the normal boundary intersection (NBI) might result in poor diversity because of under-sampling near the boundaries for MaOPs with concave frontiers. In this paper, a collaborative decomposition method is first proposed to integrate the advantages of parallel decomposition and cone decomposition to overcome their respective disadvantages. This method inherits the NBI-style Tchebycheff function as a convergence measure to heighten the convergence and uniformity of distribution of the PBI method. Moreover, this method also adaptively tunes the extent of rotating an NBI reference line towards a PBI reference line for every subproblem to enhance the diversity of distribution of the NBI method. Furthermore, a collaborative decomposition-based evolutionary algorithm (CoDEA) is presented for many-objective optimization. A collaborative decomposition-based environmental selection mechanism is primarily designed in CoDEA to rank all the individuals associated with the same PBI reference line in the boundary layer and pick out the best ranks. CoDEA is compared with several popular algorithms on 85 benchmark test instances. The experimental results show that CoDEA achieves high competitiveness benefiting from the collaborative decomposition maintaining a good balance among the convergence, uniformity, and diversity of distribution.