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Molecular dynamics (MD) simulations allow investigating the structural dynamics of biomolecular systems with unrivaled time and space resolution. However, in order to compensate for the inaccuracies of the utilized empirical force fields,…

Computational Physics · Physics 2018-02-12 Andrea Cesari , Sabine Reißer , Giovanni Bussi

Meshless methods are often used in numerical simulations of systems of partial differential equations (PDEs), particularly those which involve complex geometries or free surfaces. Here we present a novel compact scheme based on the local…

Numerical Analysis · Mathematics 2026-03-13 Henry M. Broadley , Steven J. Lind , Jack R. C. King

The standard implementation of the Maximum Entropy Method (MEM) follows Bryan and deploys a Singular Value Decomposition (SVD) to limit the dimensionality of the underlying solution space apriori. Here we present arguments based on the…

Computational Physics · Physics 2013-01-08 Alexander Rothkopf

We propose a method to calculate the QCD level density directly from the thermodynamic quantities obtained by lattice QCD simulations with the use of the maximum entropy method (MEM). Understanding QCD thermodynamics from QCD spectral…

High Energy Physics - Lattice · Physics 2007-05-23 Shinji Ejiri , Tetsuo Hatsuda

An equation-by-equation (EBE) method is proposed to solve a system of nonlinear equations arising from the moment constrained maximum entropy problem of multidimensional variables. The design of the EBE method combines ideas from homotopy…

Numerical Analysis · Mathematics 2018-07-04 Wenrui Hao , John Harlim

Amyloid filaments are associated with neurodegenerative diseases such as Alzheimer's and Parkinson's. Simplified models of amyloid aggregation are crucial because the original mass-action equations involve numerous variables, complicating…

Biological Physics · Physics 2024-09-11 Xinyu Zhang , Haiyang Jia , Wuyue Yang , Liangrong Peng , Liu Hong

We propose to combine the ideas of mass redistribution and component mode synthesis. More specifically, we employ the MacNeal method, which readily leads to a singular mass matrix, and an accordingly modified version of the Craig-Bampton…

Computational Engineering, Finance, and Science · Computer Science 2021-11-16 Carlo Monjaraz-Tec , Johann Gross , Malte Krack

In this paper, we use the first-order virtual element method (VEM) to investigate the effect of shape quality of polyhedra in the estimation of the critical time step for explicit three-dimensional elastodynamic finite element (FE)…

Numerical Analysis · Mathematics 2022-06-01 N. Sukumar , Michael R. Tupek

In the present study, we consider the Extra-Membrane-Intra model (EMI) for the simulation of excitable tissues at the cellular level. We provide the (possibly large) system of partial differential equations (PDEs), equipped with ad hoc…

Numerical Analysis · Mathematics 2024-09-23 Pietro Benedusi , Paola Ferrari , Marius Causemann , Stefano Serra-Capizzano

To efficiently simulate very thin, inextensible materials like cloth or paper, it is tempting to replace force-based thin-plate dynamics with hard isometry constraints. Unfortunately, naive formulations of the constraints induce membrane…

Graphics · Computer Science 2019-11-14 Hsiao-yu Chen , Paul Kry , Etienne Vouga

It is shown how to apply the Maximum Entropy Method (MEM) to numerical Dyson-Schwinger studies for the extraction of spectral functions of correlators from their corresponding Euclidean propagators. Differences to the application in lattice…

High Energy Physics - Phenomenology · Physics 2008-11-26 Dominik Nickel

We explore a method of statistical estimation called Maximum Entropy on the Mean (MEM) which is based on an information-driven criterion that quantifies the compliance of a given point with a reference prior probability measure. At the core…

Statistics Theory · Mathematics 2022-12-20 Yakov Vaisbourd , Rustum Choksi , Ariel Goodwin , Tim Hoheisel , Carola-Bibiane Schönlieb

The EMI (Extracellular-Membrane-Intracellular) model describes electrical activity in excitable tissue, where the extracellular and intracellular spaces and cellular membrane are explicitly represented. The model couples a system of partial…

Numerical Analysis · Mathematics 2023-07-06 Nanna Berre , Marie E. Rognes , Andre Massing

Biomembranes adopt varying morphologies that are vital to cellular functions. Many studies use computational modeling to understand how various mechanochemical factors contribute to membrane shape transformations. Compared to…

Computational Engineering, Finance, and Science · Computer Science 2022-02-23 Cuncheng Zhu , Christopher T. Lee , Padmini Rangamani

We present a meshfree method for the curvature estimation of membrane networks based on the Local Maximum Entropy approach recently presented in (Arroyo and Ortiz, 2006). A continuum regularization of the network is carried out by balancing…

Mathematical Physics · Physics 2015-05-28 Fernando Fraternali , Christan D. Lorenz , Gianluca Marcelli

We review a scalable two- and three-dimensional computer code for low-temperature plasma simulations in multi-material complex geometries. Our approach is based on embedded boundary (EB) finite volume discretizations of the minimal…

Computational Physics · Physics 2019-05-01 Robert Marskar

This paper extends the high-order entropy stable (ES) adaptive moving mesh finite difference schemes developed in [14] to the two- and three-dimensional (multi-component) compressible Euler equations with the stiffened equation of state.…

Numerical Analysis · Mathematics 2022-08-10 Shangting Li , Junming Duan , Huazhong Tang

In this article we present a new class of high order accurate Arbitrary-Eulerian-Lagrangian (ALE) one-step WENO finite volume schemes for solving nonlinear hyperbolic systems of conservation laws on moving two dimensional unstructured…

Numerical Analysis · Mathematics 2016-08-24 Walter Boscheri , Michael Dumbser

Maximum Entropy is an image reconstruction method conceived to image a sparsely occupied field of view and therefore particularly appropriate to achieve super-resolution effects. Although widely used in image deconvolution, this method has…

Solar and Stellar Astrophysics · Physics 2020-05-13 Paolo Massa , Richard Schwartz , A Kim Tolbert , Anna Maria Massone , Brian R Dennis , Michele Piana , Federico Benvenuto

Electromagnetic simulations of complex geologic settings are computationally expensive. One reason for this is the fact that a fine mesh is required to accurately discretize the electrical conductivity model of a given setting. This…

Numerical Analysis · Mathematics 2022-03-29 Luz Angelica Caudillo-Mata , Eldad Haber , Lindsey J. Heagy , Christoph Schwarzbach