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We propose an anisotropic interfacial continuum solvation (AICS) model to simulate the distinct in-plane and out-of-plane dielectric constants of liquids near solid-liquid interfaces and their spatial variations along the surface normal…
This paper presents a numerical method for variable coefficient elliptic PDEs with mostly smooth solutions on two dimensional domains. The PDE is discretized via a multi-domain spectral collocation method of high local order (order 30 and…
We present an implicit solvent model for ab initio electronic structure calculations which is fully self-consistent and is based on direct solution of the nonhomogeneous Poisson equation. The solute cavity is naturally defined in terms of…
We describe an implementation to solve Poisson's equation for an isolated system on a unigrid mesh using FFTs. The method solves the equation globally on mesh blocks distributed across multiple processes on a distributed-memory parallel…
The present paper is the second of a series of publications that aim at investigating relevant directions to turn the nuclear energy density functional (EDF) method as an effective field theory (EFT). The EDF approach has known numerous…
A robust and fast solver for the fractional differential equation (FDEs) involving the Riesz fractional derivative is developed using an adaptive finite element method on non-uniform meshes. It is based on the utilization of hierarchical…
Since the advent of mesh-free methods as a tool for the numerical analysis of systems of Partial Differential Equations (PDEs), many variants of differential operator approximation have been proposed. In this work, we propose a local…
A simple and efficient interface-fitted mesh generation algorithm is developed in this paper. This algorithm can produce a local anisotropic fitting mixed mesh which consists of both triangles and quadrilaterals near the interface. A new…
We develop the uniform sparse Fast Fourier Transform (usFFT), an efficient, non-intrusive, adaptive algorithm for the solution of elliptic partial differential equations with random coefficients. The algorithm is an adaption of the sparse…
We present a robust and efficient multigrid method for single-patch isogeometric discretizations using tensor product B-splines of maximum smoothness. Our method is based on a stable splitting of the spline space into a large subspace of…
The gradual decommissioning of fossil fuel-driven power plants, that traditionally provide most operational flexibility in power systems, has led to more frequent grid stability issues. To compensate for the lack of flexible resources,…
A new method for generating fitting grids for least-squares tensor hypercontraction (LS-THC) is presented. This method draws inspiration from the related interpolative separable density fitting (ISDF) technique, but uses only a pivoted…
We study the problem of distributed and rate-adaptive feature compression for linear regression. A set of distributed sensors collect disjoint features of regressor data. A fusion center is assumed to contain a pretrained linear regression…
The computation of electron repulsion integrals (ERIs) over Gaussian-type orbitals (GTOs) is a challenging problem in quantum-mechanics-based atomistic simulations. In practical simulations, several trillions of ERIs may have to be computed…
The emergence of artificial intelligence (AI) accelerators like NVIDIA Tensor Cores offers new opportunities to speed up tensor-heavy scientific computations. However, applying them to quantum chemistry is challenging due to strict accuracy…
In this paper, we present a novel spectral renormalization exponential integrator method for solving gradient flow problems. Our method is specifically designed to simultaneously satisfy discrete analogues of the energy dissipation laws and…
In this paper we investigate adaptive discretization of the iteratively regularized Gauss- Newton method IRGNM. All-at-once formulations considering the PDE and the measurement equation simultaneously allow to avoid (approximate) solution…
This review discusses progress in efficient solvers which have as their foundation a representation in real space, either through finite-difference or finite-element formulations. The relationship of real-space approaches to linear-scaling…
The density functional theory (DFT) in electronic structure calculations can be formulated as either a nonlinear eigenvalue or direct minimization problem. The most widely used approach for solving the former is the so-called…
We consider the solution of large stiff systems of ordinary differential equations with explicit exponential Runge--Kutta integrators. These problems arise from semi-discretized semi-linear parabolic partial differential equations on…