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We present the open source distributed software package Poisson-Boltzmann Analytical Method (PB-AM), a fully analytical solution to the linearized Poisson Boltzmann equation, for molecules represented as non-overlapping spherical cavities.…

Biomolecules · Quantitative Biology 2016-09-27 Lisa E. Feldberg , David H. Brookes , Eng-Hui Yap , Elizabeth Jurrus , Nathan Baker , Teresa Head-Gordon

We present an administration technique for the bookkeeping of adaptive mesh refinement on (hyper-)rectangular meshes. Our technique is a unified approach for h-refinement on 1-, 2- and 3D domains, which is easy to use and avoids traversing…

Numerical Analysis · Mathematics 2022-02-08 Niklas Kolbe , Nikolaos Sfakianakis

We consider the problem of the construction of the acoustic structure of arbitrary geometry with prescribed desired properties. We use optimization approach for the solution of this problem and minimize the Tikhonov functional on adaptively…

Numerical Analysis · Mathematics 2017-10-06 Larisa Beilina , Eugene Smolkin

We present a new hybrid paradigm for parallel adaptive mesh refinement (AMR) that combines the scalability and lightweight architecture of tree-based AMR with the computational efficiency of patch-based solvers for hyperbolic conservation…

Mathematical Software · Computer Science 2014-06-06 Carsten Burstedde , Donna Calhoun , Kyle Mandli , Andy R. Terrel

Adaptive mesh refinement (AMR) is a classical technique about local refinement in space where needed, thus effectively reducing computational costs for HPC-based physics simulations. Although AMR has been used for many years, little…

Fluid Dynamics · Physics 2024-05-14 Dewen Liu , Shuai He , Haoran Cheng , Yadong Zeng

Combined-resolution simulations are an effective way to study molecular properties across a range of length- and time-scales. These simulations can benefit from adaptive boundaries that allow the high-resolution region to adapt (change size…

Computational Physics · Physics 2018-05-09 Jason A. Wagoner , Vijay S. Pande

This work presents a new adaptive approach for the numerical simulation of a phase-field model for fractures in nearly incompressible solids. In order to cope with locking effects, we use a recently proposed mixed form where we have a…

Numerical Analysis · Mathematics 2021-06-18 Katrin Mang , Mirjam Walloth , Thomas Wick , Winnifried Wollner

The Gyrokinetic Toroidal Code at Princeton (GTC-P) is a highly scalable and portable particle-in-cell (PIC) code. It solves the 5D Vlasov-Poisson equation featuring efficient utilization of modern parallel computer architectures at the…

Distributed, Parallel, and Cluster Computing · Computer Science 2015-10-20 Bei Wang , Stephane Ethier , William Tang , Khaled Ibrahim , Kamesh Madduri , Samuel Williams , Leonid Oliker

We propose a novel mesh refinement scheme based on signal processing for boundary integral simulations of inviscid droplet dynamics with axial symmetry. A key idea is to directly access the Fourier coefficients of a principal curvature as a…

Numerical Analysis · Mathematics 2020-10-13 Kazuki Koga

We present cuRAMSES, a suite of advanced domain decomposition strategies and algorithmic optimizations for the ramses adaptive mesh refinement (AMR) code, designed to overcome the communication, memory, and solver bottlenecks inherent in…

Astrophysics of Galaxies · Physics 2026-04-08 Juhan Kim

The computational modeling of high-speed flows (e.g. hypersonic) and space plasmas is characterized by a plethora of complex physical phenomena, in particular involving strong oblique shocks, bow shocks and/or shock waves boundary layer…

Computational Physics · Physics 2025-11-19 Firas Ben Ameur , Andrea Lani

The increasing complexity of AI models requires flexible hardware capable of supporting diverse precision formats, particularly for energy-constrained edge platforms. This work presents PARV-CE, a SIMD-enabled, multi-precision MAC engine…

Hardware Architecture · Computer Science 2025-06-11 Mukul Lokhande , Santosh Kumar Vishvakarma

Adaptive finite element methods are a powerful tool to obtain numerical simulation results in a reasonable time. Due to complex chemical and mechanical couplings in lithium-ion batteries, numerical simulations are very helpful to…

Numerical Analysis · Mathematics 2024-04-17 Raphael Schoof , Lennart Flür , Florian Tuschner , Willy Dörfler

We discuss in detail a recently proposed hybrid particle-continuum scheme for complex fluids and evaluate it at the example of a confined homopolymer solution in slit geometry. The hybrid scheme treats polymer chains near the impenetrable…

Soft Condensed Matter · Physics 2016-10-28 Shuanhu Qi , Hans Behringer , Thorsten Raasch , Friederike Schmid

This work is focused on the extension and assessment of the monotonicity-preserving scheme in [3] and the local bounds preserving scheme in [5] to hierarchical octree adaptive mesh refinement (AMR). Whereas the former can readily be used on…

Numerical Analysis · Mathematics 2020-06-24 Jesus Bonilla , Santiago Badia

The dynamics of collisionless plasmas can be modelled by the Vlasov-Maxwell system of equations. An Eulerian approach is needed to accurately describe processes that are governed by high energy tails in the distribution function, but is of…

Particle-In-Cell codes are widely used for plasma physics simulations. It is often the case that particles within a computational cell need to be split to improve the statistics or, in the case of non-uniform meshes, to avoid the…

Computational Physics · Physics 2021-04-22 Roch Smets , Nicolas Aunais , ANdrea Ciardi , Matthieu Drouin , Martin Campos-Pino , Philip Deegan

In the present work, we consider weakly-singular integral equations arising from linear second-order strongly-elliptic PDE systems with constant coefficients, including, e.g., linear elasticity. We introduce a general framework for optimal…

Numerical Analysis · Mathematics 2022-04-29 Gregor Gantner , Dirk Praetorius

This paper presents the design, implementation, and performance analysis of a parallel and GPU-accelerated Poisson solver based on the Preconditioned Bi-Conjugate Gradient Stabilized (Bi-CGSTAB) method. The implementation utilizes the MPI…

Distributed, Parallel, and Cluster Computing · Computer Science 2025-03-13 Luca Pennati , Måns I. Andersson , Klaus Steiniger , Rene Widera , Tapish Narwal , Michael Bussmann , Stefano Markidis

We present a real-space adaptive-coordinate method, which combines the advantages of the finite-difference approach with the accuracy and flexibility of the adaptive coordinate method. The discretized Kohn-Sham equations are written in…

mtrl-th · Physics 2009-10-28 Francois Gygi , Giulia Galli