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Atomistic simulations of matter, especially those that leverage first-principles (ab initio) electronic structure theory, provide a microscopic view of the world, underpinning much of our understanding of chemistry and materials science.…

Chemical Physics · Physics 2025-09-08 Ilyes Batatia , Philipp Benner , Yuan Chiang , Alin M. Elena , Dávid P. Kovács , Janosh Riebesell , Xavier R. Advincula , Mark Asta , Matthew Avaylon , William J. Baldwin , Fabian Berger , Noam Bernstein , Arghya Bhowmik , Filippo Bigi , Samuel M. Blau , Vlad Cărare , Michele Ceriotti , Sanggyu Chong , James P. Darby , Sandip De , Flaviano Della Pia , Volker L. Deringer , Rokas Elijošius , Zakariya El-Machachi , Fabio Falcioni , Edvin Fako , Andrea C. Ferrari , John L. A. Gardner , Mikolaj J. Gawkowski , Annalena Genreith-Schriever , Janine George , Rhys E. A. Goodall , Jonas Grandel , Clare P. Grey , Petr Grigorev , Shuang Han , Will Handley , Hendrik H. Heenen , Kersti Hermansson , Christian Holm , Cheuk Hin Ho , Stephan Hofmann , Jad Jaafar , Konstantin S. Jakob , Hyunwook Jung , Venkat Kapil , Aaron D. Kaplan , Nima Karimitari , James R. Kermode , Panagiotis Kourtis , Namu Kroupa , Jolla Kullgren , Matthew C. Kuner , Domantas Kuryla , Guoda Liepuoniute , Chen Lin , Johannes T. Margraf , Ioan-Bogdan Magdău , Angelos Michaelides , J. Harry Moore , Aakash A. Naik , Samuel P. Niblett , Sam Walton Norwood , Niamh O'Neill , Christoph Ortner , Kristin A. Persson , Karsten Reuter , Andrew S. Rosen , Louise A. M. Rosset , Lars L. Schaaf , Christoph Schran , Benjamin X. Shi , Eric Sivonxay , Tamás K. Stenczel , Viktor Svahn , Christopher Sutton , Thomas D. Swinburne , Jules Tilly , Cas van der Oord , Santiago Vargas , Eszter Varga-Umbrich , Tejs Vegge , Martin Vondrák , Yangshuai Wang , William C. Witt , Thomas Wolf , Fabian Zills , Gábor Csányi

It can be computationally advantageous to perform computer simulations in a Lorentz boosted frame for a certain class of systems. However, even if the computer model relies on a covariant set of equations, it has been pointed out that…

Accelerator Physics · Physics 2009-10-01 J. -L. Vay , W. M. Fawley , C. G. Geddes , E. Cormier-Michel , D. P. Grote

We develop a formalism for mapping the exact dynamics of an ensemble of disordered quantum systems onto the dynamics of a single particle propagating along a semi-infinite lattice, with parameters determined by the probability distribution…

Quantum Physics · Physics 2026-03-17 Hallmann Óskar Gestsson , Charlie Nation , Alexandra Olaya-Castro

In this series of eight papers we present the applications of methods from wavelet analysis to polynomial approximations for a number of accelerator physics problems. In this part we consider orbital motion in transverse plane for a single…

Accelerator Physics · Physics 2007-05-23 Antonina N. Fedorova , Michael G. Zeitlin

Astronomy produces extremely large data sets from ground-based telescopes, space missions, and simulation. The volume and complexity of these rich data sets require new approaches and advanced tools to understand the information contained…

Instrumentation and Methods for Astrophysics · Physics 2014-02-25 Demitri Muna , Eric Huff

Phase space matching between two plasma-accelerator (PA) stages and between a PA and a traditional accelerator component is a critical issue for emittance preservation of beams accelerated by PAs. The drastic differences of the transverse…

Accelerator Physics · Physics 2016-03-30 X. L. Xu , Y. P. Wu , C. J. Zhang , F. Li , Y. Wan , J. F. Hua , C. -H. Pai , W. Lu , P. Yu , W. An , W. B. Mori , M. J. Hogan , C. Joshi

The performance and safe operation of a particle accelerator is closely connected to the transverse emittance of the beams it produces. For this reason many techniques have been developed over the years for monitoring the transverse…

Accelerator Physics · Physics 2020-05-18 Enrico Bravin

The design and analysis of systems that combine computational behaviour with physical processes' continuous dynamics - such as movement, velocity, and voltage - is a famous, challenging task. Several theoretical results from programming…

Systems and Control · Electrical Eng. & Systems 2024-11-22 Pedro Mendes , Ricardo Correia , Renato Neves , José Proença

Statistical physics models ranging from simple lattice to complex quantum Hamiltonians are one of the mainstays of modern physics, that have allowed both decades of scientific discovery and provided a universal framework to understand a…

Materials Science · Physics 2020-11-30 Sergei V. Kalinin , Mani Valleti , Rama K. Vasudevan , Maxim Ziatdinov

Geometric modelling has been a crucial component of the design process ever since the introduction of the first Computer-Aided Design (CAD) systems. Additive Manufacturing (AM) pushes design freedom to previously unachievable limits. AM…

Computational Geometry · Computer Science 2026-05-22 Nikita Letov , Yaoyao Fiona Zhao

Large Language Models (LLMs) have emerged as powerful tools for accelerating scientific discovery, yet their static knowledge and hallucination issues hinder autonomous research applications. Recent advances integrate LLMs into agentic…

Artificial Intelligence · Computer Science 2025-12-23 Zeyu Xia , Jinzhe Ma , Congjie Zheng , Shufei Zhang , Yuqiang Li , Hang Su , P. Hu , Changshui Zhang , Xingao Gong , Wanli Ouyang , Lei Bai , Dongzhan Zhou , Mao Su

This paper presents the simulation of the GLAST high energy gamma-ray telescope. The simulation package, written in C++, is based on the Geant4 toolkit, and it is integrated into a general framework used to process events. A detailed…

Particle accelerators use powerful and complex magnetic fields to turn, shape, and eventually collide beams of near-light-speed particles, yet the fundamental magnetic principles behind the accelerator magnets can be understood by…

Accelerator Physics · Physics 2023-05-29 Kelley D. Sullivan , Antara Sen , M. C. Sullivan

A comprehensive characterization of lattice Boltzmann (LB) schemes to perform warm fluid numerical simulations of particle wakefield acceleration (PWFA) processes is discussed in this paper. The LB schemes we develop hinge on the moment…

We propose a generic algorithmic building block to accelerate training of machine learning models on heterogeneous compute systems. Our scheme allows to efficiently employ compute accelerators such as GPUs and FPGAs for the training of…

Machine Learning · Computer Science 2017-11-08 Celestine Dünner , Thomas Parnell , Martin Jaggi

Real-life control tasks involve matters of various substances---rigid or soft bodies, liquid, gas---each with distinct physical behaviors. This poses challenges to traditional rigid-body physics engines. Particle-based simulators have been…

Machine Learning · Computer Science 2019-04-19 Yunzhu Li , Jiajun Wu , Russ Tedrake , Joshua B. Tenenbaum , Antonio Torralba

Quantum simulation is a promising near term application for mesoscale quantum information processors, with the potential to solve computationally intractable problems at the scale of just a few dozen interacting quantum systems. Recent…

Quantum Physics · Physics 2014-08-14 David L. Hayes , Steven T. Flammia , Michael J. Biercuk

Many applications of high brightness, highly relativistic electron beams carry strict requirements on longitudinal phase space quality. To meet these requirements, accelerator systems typically utilize dispersive elements to manipulate the…

Accelerator Physics · Physics 2022-08-09 Nicholas Sudar , Yuantao Ding

We present a generalized framework for cellular/lattice based visualizations in two dimensions based on state of the art computing abstractions. Our implementation takes the form of a library of reusable functions written in C++ which hides…

Condensed Matter · Physics 2009-10-30 Mark Burgess , Haarek Haugerud , Are Strandlie

Recent hardware acceleration advances have enabled powerful specialized accelerators for finite element computations, spiking neural network inference, and sparse tensor operations. However, existing approaches face fundamental limitations:…

Hardware Architecture · Computer Science 2026-01-09 Chuanzhen Wang , Leo Zhang , Eric Liu