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Monte Carlo (MC) methods are important computational tools for molecular structure optimizations and predictions. When solvent effects are explicitly considered, MC methods become very expensive due to the large degree of freedom associated…
A key issue in the solution of partial differential equations via integral equation methods is the evaluation of possibly singular integrals involving the Green's function and its derivatives multiplied by simple functions over discretized…
The need to approximate functions is ubiquitous in science, either due to empirical constraints or high computational cost of accessing the function. In high-energy physics, the precise computation of the scattering cross-section of a…
We study the Electrical Impedance Tomography Bayesian inverse problem for recovering the conductivity given noisy measurements of the voltage on some boundary surface electrodes. The uncertain conductivity depends linearly on a countable…
This paper presents the first parallel implementation of the novel "Interpolated Factored Green Function" (IFGF) method introduced recently for the accelerated evaluation of discrete integral operators arising in wave scattering and other…
We summarize two geometrical approaches to analytically evaluate higher-fold Mellin-Barnes (MB) integrals in terms of hypergeometric functions. The first method is based on intersections of conic hulls, while the second one, which is more…
We propose a new method for low-rank approximation of Moore-Penrose pseudoinverses (MPPs) of large-scale matrices using tensor networks. The computed pseudoinverses can be useful for solving or preconditioning of large-scale overdetermined…
In this paper, a nonuniform size modified Poisson-Boltzmann ion channel (nuSMPBIC) model is presented as a nonlinear system of an electrostatic potential and multiple ionic concentrations. It mixes nonlinear algebraic equations with a…
We study the Bayesian inverse problem for inferring the log-normal slowness function of the eikonal equation given noisy observation data on its solution at a set of spatial points. We study approximation of the posterior probability…
Suppression of rectification at metal--Mott-insulator interfaces, which is previously shown by numerical solutions to the time-dependent Schr\"odinger equation and experiments on real devices, is reinvestigated theoretically by…
A combination of block-Jacobi and deflation preconditioning is used to solve a high-order discontinuous element-based collocation discretization of the Schur complement of the Poisson-Neumann system as arises in the operator splitting of…
The linearized collision operator of the Boltzmann equation can in a natural way be written as a sum of a positive multiplication operator, the collision frequency, and an integral operator. Compactness of the integral operator for…
We propose a high precision algorithm for solving the Gelfand-Levitan-Marchenko equation. The algorithm is based on the block version of the Toeplitz Inner-Bordering algorithm of Levinson's type. To approximate integrals, we use the…
We present and analyze a new iterative solver for implicit discretizations of a simplified Boltzmann-Poisson system. The algorithm builds on recent work that incorporated a sweeping algorithm for the Vlasov-Poisson equations as part of…
The Poisson-Boltzmann model is an effective and popular approach for modeling solvated biomolecules in continuum solvent with dissolved electrolytes. In this paper, we report our recent work in developing a Galerkin boundary integral method…
In this paper, we propose an efficient two-level additive Schwarz method for solving large-scale eigenvalue problems arising from the finite element discretization of symmetric elliptic operators, which may compute efficiently more interior…
We propose an extended variant of the reformulation and decomposition algorithm for solving a special class of mixed-integer bilevel linear programs (MIBLPs) where continuous and integer variables are involved in both upper- and lower-level…
The Barzilai-Borwein (BB) method is an effective gradient descent algorithm for solving unconstrained optimization problems. Based on the observation of two classical BB step sizes, by constructing an interpolated least squares model, we…
This manuscript presents an efficient solver for the linear system that arises from the Hierarchical Poincar\'e-Steklov (HPS) discretization of three dimensional variable coefficient Helmholtz problems. Previous work on the HPS method has…
We derive formulas for the matrix elements of the lattice Green function for the discrete Poisson equation on an infinite square lattice. The partial difference equation for the matrix elements is solved by reducing it to a series of first…