Related papers: GCGE: A Package for Solving Large Scale Eigenvalue…
In applications of linear algebra including nuclear physics and structural dynamics, there is a need to deal with uncertainty in the matrices. We focus on matrices that depend on a set of parameters $\omega$ and we are interested in the…
The Variational Quantum Eigensolver (VQE) is a hybrid quantum-classical algorithm for computing ground state energies of molecular systems. We implement VQE to calculate the potential energy surface of the hydrogen molecule (H$_2$) across…
In this paper, a new type of multi-level correction scheme is proposed for solving eigenvalue problems by finite element method. With this new scheme, the accuracy of eigenpair approximations can be improved after each correction step which…
Gaussian processes (GPs) have gained popularity as flexible machine learning models for regression and function approximation with an in-built method for uncertainty quantification. However, GPs suffer when the amount of training data is…
The ground state search problem is central to quantum computing, with applications spanning quantum chemistry, condensed matter physics, and optimization. The Variational Quantum Eigensolver (VQE) has shown promise for small systems but…
We introduce DDE-Solver, a Maple package designed for solving Discrete Differential Equations (DDEs). These equations are functional equations relating algebraically a formal power series F(t, u) with polynomial coefficients in a…
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…
A cascadic multigrid method is proposed for eigenvalue problems based on the multilevel correction scheme. With this new scheme, an eigenvalue problem on the finest space can be solved by smoothing steps on a series of multilevel finite…
This paper reviews the adaptive sparse grid discontinuous Galerkin (aSG-DG) method for computing high dimensional partial differential equations (PDEs) and its software implementation. The C\texttt{++} software package called AdaM-DG,…
We numerically analyze the possibility of turning off post-smoothing (relaxation) in geometric multigrid when used as a preconditioner in conjugate gradient linear and eigenvalue solvers for the 3D Laplacian. The geometric Semicoarsening…
We propose a new method to solve the eigen-value problem with a two-center single-particle potential. This method combines the usual matrix diagonalization with the method of separable representation of a two-center potential, that is, an…
Eigenvalue problems serve as fundamental substrates for applications in large-scale scientific simulations and machine learning, often requiring computation on massively parallel platforms. As these platforms scale to hundreds of thousands…
For large-scale eigenvalue problems requiring many mutually orthogonal eigenvectors, traditional numerical methods suffer substantial computational and communication costs with limited parallel scalability, primarily due to explicit…
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…
In this paper we introduce the Diagonal Dominant Pole Spectrum Eigensolver (DDPSE), which is a fixed-point method that computes several eigenvalues of a matrix at a time. DDPSE is a slight modification of the Dominant Pole Spectrum…
In the scope of "AI for Science", solving inverse problems is a longstanding challenge in materials and drug discovery, where the goal is to determine the hidden structures given a set of desirable properties. Deep generative models are…
We present an iterative algorithm for computing an invariant subspace associated with the algebraically smallest eigenvalues of a large sparse or structured Hermitian matrix A. We are interested in the case in which the dimension of the…
We study the generalized finite element methods (GFEMs) for the second-order elliptic eigenvalue problem with an interface in 1D. The linear stable generalized finite element methods (SGFEM) were recently developed for the elliptic source…
In this article, we propose a data-driven reduced basis (RB) method for the approximation of parametric eigenvalue problems. The method is based on the offline and online paradigms. In the offline stage, we generate snapshots and construct…
Though the multiscale graph learning techniques have enabled advanced feature extraction frameworks, the classic ensemble strategy may show inferior performance while encountering the high homogeneity of the learnt representation, which is…