Related papers: Accelerating Correlated Wave Function Calculations…
Recently, significant connections between compressed sensing problems and optimization of a particular class of functions relating to solutions of Hamilton-Jacobi equation was discovered. In this paper we introduce a fast approximate…
Toeplitz matrices are abundant in computational mathematics, and there is a rich literature on the development of fast and superfast algorithms for solving linear systems involving such matrices. Any Toeplitz matrix can be transformed into…
In this work, we introduce three algorithmic improvements to reduce the cost and improve the scaling of orbital space variational Monte Carlo (VMC). First, we show that by appropriately screening the one- and two-electron integrals of the…
We propose a method that exploits sparse representation of potential energy surfaces (PES) on a polynomial basis set selected by compressed sensing. The method is useful for studies involving large numbers of PES evaluations, such as the…
We present a polynomial time algorithm to approximately scale tensors of any format to arbitrary prescribed marginals (whenever possible). This unifies and generalizes a sequence of past works on matrix, operator and tensor scaling. Our…
An additive Runge-Kutta method is used for the time stepping, which integrates the linear stiff terms by an explicit singly diagonally implicit Runge-Kutta (ESDIRK) method and the nonlinear terms by an explicit Runge-Kutta (ERK) method. In…
We investigate the possibility of using a transcorrelated Hamiltonian to describe electron correlation. Amethod to obtain transcorrelatedwavefunctionswas developed based on the mathematical framework of the bi-variational principle. This…
We introduce a new class of measurement matrices for compressed sensing, using low order summaries over binary sequences of a given length. We prove recovery guarantees for three reconstruction algorithms using the proposed measurements,…
We have obtained an electromagnetic PIC (EM-PIC) algorithm based on time-space-extended particle in cell model. In this model particles are shaped objects extended over time and space around Lagrangian markers. Sources carried by these…
Recently, a method to image molecular electronic wave functions using high harmonic generation (HHG) was introduced by Itatani \textit{et al.\} [Nature {\textbf{432}}, 876 (2004)]. We show that, while the tomographic reconstruction of…
We extend our previous work [F. Henr'iquez and J. S. Hesthaven, arXiv:2403.02847 (2024)] to the linear, second-order wave equation in bounded domains. This technique uses two widely known mathematical tools to construct a fast and efficient…
We study the potential utility of classical techniques of spectral sparsification of graphs as a preprocessing step for digital quantum algorithms, in particular, for Hamiltonian simulation. Our results indicate that spectral sparsification…
We propose an active-space approximation to reduce the quantum resources required for variational quantum eigensolver (VQE). Starting from the double exponential unitary coupled-cluster ansatz and employing the downfolding technique, we…
Matrix equations are omnipresent in (numerical) linear algebra and systems theory. Especially in model order reduction (MOR) they play a key role in many balancing based reduction methods for linear dynamical systems. When these systems…
In this work, we develop a fast hierarchical solver for solving large, sparse least squares problems. We build upon the algorithm, spaQR (sparsified QR), that was developed by the authors to solve large sparse linear systems. Our algorithm…
We introduce a learning-based algorithm to obtain a measurement matrix for compressive sensing related recovery problems. The focus lies on matrices with a constant modulus constraint which typically represent a network of analog phase…
This work presents a cost-effective technique for designing robust adaptive beamforming algorithms based on efficient covariance matrix reconstruction with iterative spatial power spectrum (CMR-ISPS). The proposed CMR-ISPS approach…
We consider the problem of high-dimensional channel estimation in fast time-varying millimeter-wave MIMO systems with a hybrid architecture. By exploiting the low-rank and sparsity properties of the channel matrix, we propose a two-phase…
A new, very fast, implementation of the exact (Fock) exchange operator for electronic structure calculations within the plane-wave pseudopotential method is described in detail for both molecular and periodic systems, and carefully…
We propose a modified power method for computing the subdominant eigenvalue $\lambda_2$ of a matrix or continuous operator. Here we focus on defining simple Monte Carlo methods for its application. The methods presented use random walkers…