Related papers: A Density Matrix-based Algorithm for Solving Eigen…
We present an efficient computational approach to perform real-space electronic structure calculations using an adaptive higher-order finite-element discretization of Kohn-Sham density-functional theory (DFT). To this end, we develop an…
The numerical solution of eigenvalue problems is essential in various application areas of scientific and engineering domains. In many problem classes, the practical interest is only a small subset of eigenvalues so it is unnecessary to…
The FEAST eigensolver is extended to the computation of the singular triplets of a large matrix $A$ with the singular values in a given interval. The resulting FEAST SVDsolver is subspace iteration applied to an approximate spectral…
We describe an algorithm to compute the extremal eigenvalues and corresponding eigenvectors of a symmetric matrix by solving a sequence of Quadratic Binary Optimization problems. This algorithm is robust across many different classes of…
The use of Green's function in quantum many-body theory often leads to nonlinear eigenvalue problems, as Green's function needs to be defined in energy domain. The $GW$ approximation method is one of the typical examples. In this article,…
In this short paper, the authors report a new computational approach in the context of Density Functional Theory (DFT). It is shown how it is possible to speed up the self-consistent cycle (iteration) characterizing one of the most…
In this note, we present an algorithm that yields many new methods for constructing doubly stochastic and symmetric doubly stochastic matrices for the inverse eigenvalue problem. In addition, we introduce new open problems in this area that…
We study the problem of applying spectral clustering to cluster multi-scale data, which is data whose clusters are of various sizes and densities. Traditional spectral clustering techniques discover clusters by processing a similarity…
We are faced with convex quadratic programing in many contexts related to control theory, economy and robotics. In this paper, we introduce a new active set algorithm for solving such problems and analyze its possible advantages. The…
A new quantum algorithm is proposed to solve Satisfiability(SAT) problems by taking advantage of non-unitary transformation in ground state quantum computer. The energy gap scale of the ground state quantum computer is analyzed for 3-bit…
Modern neural network-based algorithms are able to produce highly accurate depth estimates from stereo image pairs, nearly matching the reliability of measurements from more expensive depth sensors. However, this accuracy comes with a…
Many large-scale scientific computations require eigenvalue solvers in a scaling regime where efficiency is limited by data movement. We introduce a parallel algorithm for computing the eigenvalues of a dense symmetric matrix, which…
We study and derive algorithms for nonlinear eigenvalue problems, where the system matrix depends on the eigenvector, or several eigenvectors (or their corresponding invariant subspace). The algorithms are derived from an implicit…
We propose an adaptive random quantum algorithm to obtain an optimized eigensolver. Specifically, we introduce a general method to parametrize and optimize the probability density function of a random number generator, which is the core of…
In this paper, we consider the symmetric multi-type non-negative matrix tri-factorization problem (SNMTF), which attempts to factorize several symmetric non-negative matrices simultaneously. This can be considered as a generalization of the…
Electronic structure calculations based on density-functional theory (DFT) represent a significant part of today's HPC workloads and pose high demands on high-performance computing resources. To perform these quantum-mechanical DFT…
A thick-restart Lanczos type algorithm is proposed for Hermitian $J$-symmetric matrices. Since Hermitian $J$-symmetric matrices possess doubly degenerate spectra or doubly multiple eigenvalues with a simple relation between the degenerate…
Nonnegative matrix factorization (NMF), which is the approximation of a data matrix as the product of two nonnegative matrices, is a key issue in machine learning and data analysis. One approach to NMF is to formulate the problem as a…
We study fast algorithms for computing fundamental properties of a positive semidefinite kernel matrix $K \in \mathbb{R}^{n \times n}$ corresponding to $n$ points $x_1,\ldots,x_n \in \mathbb{R}^d$. In particular, we consider estimating the…
In this paper, two accelerated divide-and-conquer algorithms are proposed for the symmetric tridiagonal eigenvalue problem, which cost $O(N^2r)$ {flops} in the worst case, where $N$ is the dimension of the matrix and $r$ is a modest number…