Related papers: A fast simple algorithm for computing the potentia…
We present an analysis of different methods to calculate the classical electrostatic Hartree potential created by charge distributions. Our goal is to provide the reader with an estimation on the performance ---in terms of both numerical…
We present a fast Gauss transform in one dimension using nearly optimal sum-of-exponentials approximations of the Gaussian kernel. For up to about ten-digit accuracy, the approximations are obtained via best rational approximations of the…
We develop a fast method for computing the electrostatic energy and forces for a collection of charges in doubly-periodic slabs with jumps in the dielectric permittivity at the slab boundaries. Our method achieves spectral accuracy by using…
The accurate and efficient evaluation of Newtonian potentials over general 2-D domains is important for the numerical solution of Poisson's equation and volume integral equations. In this paper, we present a simple and efficient high-order…
To describe excited states, the electron density alone being insufficient, we use the noninteracting reference density matrix $\gamma_{s}({\bf x},{\bf x}')$ based on the recently established foundation for the $\Delta SCF$ theory, in which…
Discovering new superionic materials is essential for advancing solid-state batteries, which offer improved energy density and safety compared to the traditional lithium-ion batteries with liquid electrolytes. Conventional computational…
A method of fast linear transform algorithm synthesis for an arbitrary tensor, matrix, or vector is proposed. The method is based on factorization of a tensor and using the factors for building computational structures performing fast…
We introduce a rapid, accurate framework for computing atomic migration barriers in crystals by combining universal machine learning force fields (MLFFs) with 3D potential energy surface sampling and interpolation. Our method suppresses…
Constant potential method molecular dynamics simulation (CPM MD) enables the accurate modelling of atomistic electrode charges when studying the electrode-electrolyte interface at the nanoscale. Here we extend the theoretical framework of…
This paper presents a novel framework for high-dimensional nonlinear quantum computation that exploits tensor products of amplified vector and matrix encodings to efficiently evaluate multivariate polynomials. The approach enables the…
We propose a method to compute, for a given potential model, an arbitrary coefficient of the effective-range function expanded as a power series in energy. The method is based on a set of recurrence relations at low energy, that allows a…
The power method is one of the most fundamental tools for extracting top principal components from data through low-rank matrix approximation. Yet, when the target rank is large, the cost of matrix multiplication associated with this…
We suggest to include the density of electron charge explicitly in the electron potential of density functional theory, rather than implicitly via exchange-correlation functionals. The advantages of the approach are conceptual and…
In the unsplittable flow problem on a path, we are given a capacitated path $P$ and $n$ tasks, each task having a demand, a profit, and start and end vertices. The goal is to compute a maximum profit set of tasks, such that for each edge…
The recently proposed effective potential theory [Phys. Rev. Lett. 110, 235001 (2013)] allows evaluating transport in coupled plasmas with the well-developed formalisms for systems with binary collisions. To facilitate practical…
We propose a fast algorithm for computing the expected tranche loss in the Gaussian factor model. We test it on portfolios ranging in size from 25 (the size of DJ iTraxx Australia) to 100 (the size of DJCDX.NA.HY) with a single factor…
We present a new approach to three-dimensional electromagnetic scattering problems via fast isogeometric boundary element methods. Starting with an investigation of the theoretical setting around the electric field integral equation within…
This paper presents a perspective of functional analysis to analyze electric load and electricity pricing in the $L_2$ space and its isomorphic vector space, which also yields the general algebraic model of load and pricing associated with…
We develop a non-parametric procedure for ranking transmission lines in a power system according to the probability that they will overload due to stochastic renewable generation or demand-side load fluctuations, and compare this procedure…
While offering unprecedented resolution of atomic and electronic structure, Scanning Probe Microscopy techniques have found greater challenges in providing reliable electrostatic characterization at the same scale. In this work, we…