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Classical molecular dynamics (MD) simulations are important tools in life and material sciences since they allow studying chemical and biological processes in detail. However, the inherent scalability problem of particle-particle…

Distributed, Parallel, and Cluster Computing · Computer Science 2018-08-14 Michael Schaffner , Luca Benini

The accuracy of phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) can be systematically improved with better trial states. Using multi-Slater determinant trial states, ph-AFQMC has the potential to faithfully treat strongly…

Chemical Physics · Physics 2024-06-13 Yifei Huang , Zhen Guo , Hung Q. Pham , Dingshun Lv

We present a practical algorithm for partially relaxing multiwell energy densities such as pertain to materials undergoing martensitic phase transitions. The algorithm is based on sequential lamination, but the evolution of the…

Materials Science · Physics 2015-06-24 S. Aubry , M. Fago , M. Ortiz

Magnetic domain wall motion has recently garnered significant interest as a physical mechanism to enable energy-efficient, next-generation brain-inspired computing architectures. However, realizing all behaviors required for neuromorphic…

Materials Science · Physics 2025-08-21 Jeffrey A. Brock , Aleksandr Kurenkov , Aleš Hrabec , Laura J. Heyderman

We introduce CORTEX, an algorithmic framework designed for large-scale brain simulation. Leveraging the computational capacity of the Fugaku Supercomputer, CORTEX maximizes available problem size and processing performance. Our primary…

Distributed, Parallel, and Cluster Computing · Computer Science 2024-06-07 Tianxiang Lyu , Mitsuhisa Sato , Shigeki Aoki , Ryutaro Himeno , Zhe Sun

For decades, frustrated quantum magnets have been a seed for scientific progress and innovation in condensed matter. As much as the numerical tools for low-dimensional quantum magnetism have thrived and improved in recent years due to…

Strongly Correlated Electrons · Physics 2024-06-14 Tobias Müller , Dominik Kiese , Nils Niggemann , Björn Sbierski , Johannes Reuther , Simon Trebst , Ronny Thomale , Yasir Iqbal

McXtrace is an established Monte Carlo based ray-tracing tool to simulate synchrotron beamlines and X-ray laboratory instruments. This work explains and demonstrates the new capability of GPU-accelerated McXtrace ray-tracing simulations.…

Magnetic domain walls are information tokens in both logic and memory devices, and hold particular interest in applications such as neuromorphic accelerators that combine logic in memory. Here, we show that devices based on the electrical…

Disordered Systems and Neural Networks · Physics 2020-01-03 Saima A Siddiqui , Sumit Dutta , Astera Tang , Luqiao Liu , Caroline A Ross , Marc A Baldo

The performance of finite element solvers on modern computer architectures is typically memory bound for sufficiently large problems. The main cause for this is that loading matrix elements from RAM into CPU cache is significantly slower…

Numerical Analysis · Mathematics 2019-05-01 Denis Davydov , Jean-Paul Pelteret , Daniel Arndt , Paul Steinmann

We propose Pgx, a suite of board game reinforcement learning (RL) environments written in JAX and optimized for GPU/TPU accelerators. By leveraging JAX's auto-vectorization and parallelization over accelerators, Pgx can efficiently scale to…

Artificial Intelligence · Computer Science 2024-01-17 Sotetsu Koyamada , Shinri Okano , Soichiro Nishimori , Yu Murata , Keigo Habara , Haruka Kita , Shin Ishii

This paper proposes a novel analytical framework, termed the Multiport Analytical Pixel Electromagnetic Simulator (MAPES). MAPES enables efficient and accurate prediction of the electromagnetic (EM) performance of arbitrary pixel-based…

Signal Processing · Electrical Eng. & Systems 2025-12-15 Junhui Rao , Yi Liu , Jichen Zhang , Zhaoyang Ming , Tianrui Qiao , Yujie Zhang , Chi Yuk Chiu , Hua Wang , Ross Murch

Contrast maximization (CMAX) is a direct geometric framework for event-based motion estimation, but its iterative warp-and-accumulate pipeline incurs input-dependent computation and frequent memory accesses, challenging real-time, low-power…

Hardware Architecture · Computer Science 2026-05-26 Kyeongpil Min , Jongin Choi , Kyeongwon Lee , Woojoo Lee

Flexible electronics is an emerging field in many applications ranging from in vivo biomedical devices to wearable smart systems. The capability of conforming to curved surfaces opens the door to add electronic components to miniaturized…

We present a GPU-portable implementation of a real-space density functional theory (DFT) code ``QUMASUN'' and benchmark it on the new Plasma Simulator featuring Intel Xeon 6980P CPUs, and AMD MI300A GPUs. Additional tests were performed on…

Computational Physics · Physics 2025-12-08 Atsushi M. Ito

We propose to use a compound of magnetic nanoparticles (20-100 nm) embedded in a flexible polymer (Polydimethylsiloxane PDMS) to filter circulating tumor cells (CTCs). The analysis of CTCs is an emerging tool for cancer biology research and…

We present msmJAX, a Python package implementing the multilevel summation method with B-spline interpolation, a linear-scaling algorithm for efficiently evaluating electrostatic and other long-range interactions in particle-based…

Computational Physics · Physics 2025-10-08 Florian Buchner , Johannes Schörghuber , Nico Unglert , Jesús Carrete , Georg K. H. Madsen

Physical implementations of neural computation now extend far beyond silicon hardware, encompassing substrates such as memristive devices, photonic circuits, mechanical metamaterials, microfluidic networks, chemical reaction systems, and…

Neural and Evolutionary Computing · Computer Science 2026-05-29 Stefan Fischer , Nihat Ay , Olaf Landsiedel , Esfandiar Mohammadi , Sebastian Otte , Bernd-Christian Renner , Nele Rußwinkel

Micro-macro models provide a powerful tool to study the relationship between microscale mechanisms and emergent macroscopic behavior. However, the detailed microscopic modeling may require tracking and evolving a high-dimensional…

Computational Physics · Physics 2019-08-13 Steven Cook , Tamar Shinar

Molecular dynamics (MD) simulation is a powerful computational tool to study the behavior of macromolecular systems. But many simulations of this field are limited in spatial or temporal scale by the available computational resource. In…

Computational Physics · Physics 2010-01-22 Ji Xu , Ying Ren , Wei Ge , Xiang Yu , Xiaozhen Yang , Jinghai Li

Modal methods for simulating vibrations of strings, membranes, and plates are widely used in acoustics and physically informed audio synthesis. However, traditional implementations, particularly for non-linear models like the von K\'arm\'an…

Sound · Computer Science 2025-05-27 Rodrigo Diaz , Mark Sandler