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The performance of basis sets made of numerical atomic orbitals is explored in density-functional calculations of solids and molecules. With the aim of optimizing basis quality while maintaining strict localization of the orbitals, as…

Materials Science · Physics 2009-11-07 Javier Junquera , Oscar Paz , Daniel Sanchez-Portal , Emilio Artacho

Stochastic partial differential equations (SPDEs) represent a very active research field with numerous recent developments and breakthrough results. There are several well-established approaches and methods used to construct solutions for…

Probability · Mathematics 2019-08-27 Christian Kuehn , Alexandra Neamtu

We propose an accurate numerical scheme for approximating the solution of the two dimensional acoustic wave problem. We use machine learning to find a stencil suitable even in the presence of high wavenumbers. The proposed scheme…

Numerical Analysis · Mathematics 2022-05-24 Oded Ovadia , Adar Kahana , Eli Turkel

This paper aims to investigate the numerical approximation of a general second order parabolic stochastic partial differential equation(SPDE) driven by multiplicative and additive noise. Our main interest is on such SPDEs where the…

Numerical Analysis · Mathematics 2020-11-19 Jean Daniel Mukam , Antoine Tambue

Stochastic differential equations (SDEs) are a ubiquitous modeling framework that finds applications in physics, biology, engineering, social science, and finance. Due to the availability of large-scale data sets, there is growing interest…

Machine Learning · Statistics 2025-03-04 Ziheng Guo , James Greene , Ming Zhong

Immersed boundary methods have attracted substantial interest in the last decades due to their potential for computations involving complex geometries. Often these cannot be efficiently discretized using boundary-fitted finite elements.…

Computational Engineering, Finance, and Science · Computer Science 2026-01-13 Tim Bürchner , Lars Radtke , Philipp Kopp , Stefan Kollmannsberger , Ernst Rank , Alexander Düster

New families of fourth-order composition methods for the numerical integration of initial value problems defined by ordinary differential equations are proposed. They are designed when the problem can be separated into three parts in such a…

Numerical Analysis · Mathematics 2020-06-12 Fernando Casas , Alejandro Escorihuela-Tomàs

Approximating a function with a finite series, e.g., involving polynomials or trigonometric functions, is a critical tool in computing and data analysis. The construction of such approximations via now-standard approaches like least squares…

Optimization and Control · Mathematics 2021-08-30 Dihan Dai , Yekaterina Epshteyn , Akil Narayan

We study numerical methods for the nonlinear partial differential equation that governs the motion of level sets by affine curvature. We show that standard finite difference schemes are nonlinearly unstable. We build convergent finite…

Numerical Analysis · Mathematics 2016-11-01 Adam M. Oberman , Tiago Salvador

This paper focuses on the construction and analysis of explicit numerical methods of high dimensional stochastic nonlinear Schrodinger equations (SNLSEs). We first prove that the classical explicit numerical methods are unstable and suffer…

Numerical Analysis · Mathematics 2021-12-21 Jianbo Cui

Gradient schemes is a framework that enables the unified convergence analysis of many numerical methods for elliptic and parabolic partial differential equations: conforming and non-conforming Finite Element, Mixed Finite Element and Finite…

Numerical Analysis · Mathematics 2020-03-23 Jerome Droniou , Robert Eymard

We consider systems of slow--fast diffusions with small noise in the slow component. We construct provably logarithmic asymptotically optimal importance schemes for the estimation of rare events based on the moderate deviations principle.…

Probability · Mathematics 2020-01-07 Matthew R. Morse , Konstantinos Spiliopoulos

We present new numerical schemes to integrate stochastic partial differential equations which describe the spatio-temporal dynamics of reaction-diffusion (RD) problems under the effect of internal fluctuations. The schemes conserve the…

Statistical Mechanics · Physics 2009-11-10 Esteban Moro

We introduce a class of symplectic resonance based schemes for Schr\"odinger's equation in dimension one, building on the work in [1] wherein resonance based numerical schemes were developed in the context of dispersive PDE driven by time…

Analysis of PDEs · Mathematics 2026-04-08 Jacob Armstrong-Goodall , Yvain Bruned

A new method is proposed to numerically extract the diffusivity of a (typically nonlinear) diffusion equation from underlying stochastic particle systems. The proposed strategy requires the system to be in local equilibrium and have…

Statistical Mechanics · Physics 2018-05-09 Peter Embacher , Nicolas Dirr , Johannes Zimmer , Celia Reina

Giving a convincing experimental evidence of the quantum supremacy over classical simulations is a challenging goal. Noise is considered to be the main problem in such a demonstration, hence it is urgent to understand the effect of noise.…

Quantum Physics · Physics 2022-03-08 Valery Shchesnovich

The aim of this paper is to develop and analyze numerical schemes for approximately solving the backward problem of subdiffusion equation involving a fractional derivative in time with order $\alpha\in(0,1)$. After using quasi-boundary…

Numerical Analysis · Mathematics 2020-10-28 Zhengqi Zhang , Zhi Zhou

The numerical simulation of nonlinear dispersive waves is a central research topic of many investigations in the nonlinear wave community. Simple and robust solvers are needed for numerical studies of water waves as well. The main…

Classical Physics · Physics 2020-02-20 Jean-Paul Chehab , Denys Dutykh

Differentiable physics provides a new approach for modeling and understanding the physical systems by pairing the new technology of differentiable programming with classical numerical methods for physical simulation. We survey the rapidly…

Machine Learning · Computer Science 2021-09-17 Bharath Ramsundar , Dilip Krishnamurthy , Venkatasubramanian Viswanathan

The Gradient Scheme framework provides a unified analysis setting for many different families of numerical methods for diffusion equations. We show in this paper that the Gradient Scheme framework can be adapted to elasticity equations, and…

Numerical Analysis · Mathematics 2014-02-18 Jerome Droniou , Bishnu P. Lamichhane
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