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ABACUS: An Electronic Structure Analysis Package for the AI Era

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arXiv 2025年

作者： Zhou, Weiqing Zheng, Daye Liu, Qianrui Lu, Denghui Liu, Yu Lin, Peize Huang, Yike Peng, Xingliang Bao, Jie J. Cai, Chun Jin, Zuxin Wu, Jing Zhang, Haochong Jin, Gan Ji, Yuyang Shen, Zhenxiong Liu, Xiaohui Sun, Liang Cao, Yu Sun, Menglin Liu, Jianchuan Chen, Tao Liu, Renxi Li, Yuanbo Han, Haozhi Liang, Xinyuan Bao, Taoni Chen, Nuo Ren, Hongxu Zhang, Xiaoyang Liu, Zhaoqing Fu, Yiwei Liu, Maochang Li, Zhuoyuan Wen, Tongqi Tang, Zechen Xu, Yong Duan, Wenhui Wang, Xiaoyang Gu, Qiangqiang Dai, Fu-Zhi Zheng, Qijing Zhao, Jin Zhang, Yuzhi Ou, Qi Jiang, Hong Liu, Shi Xu, Ben Xu, Shenzhen Ren, Xinguo He, Lixin Zhang, Linfeng Chen, Mohan AI for Science Institute Beijing100080 China HEDPS CAPT School of Physics College of Engineering Peking University Beijing100871 China College of Engineering Peking University Beijing100871 China Institute of Artificial Intelligence Hefei Comprehensive National Science Center Hefei230026 China Key Laboratory of Quantum Information University of Science and Technology of China Hefei230026 China Supercomputing Center University of Science and Technology of China Anhui Hefei230026 China Institute of Physics Chinese Academy of Sciences Beijing100190 China School of Materials Science and Engineering Peking University Beijing100871 China School of Electrical Engineering and Electronic Information Xihua University Chengdu610039 China Academy for Advanced Interdisciplinary Studies Peking University Beijing100871 China College of Chemistry and Molecular Engineering Peking University Beijing100871 China International Research Center for Renewable Energy State Key Laboratory of Multiphase Flow Xi’an Jiaotong University Shaanxi Xi’an710049 China Suzhou Academy of Xi’an Jiaotong University Jiangsu Suzhou215123 China Center for Structural Materials Department of Mechanical Engineering The University of Hong Kong Hong Kong The University of Hong Kong Shenzhen China State Key Laboratory of Low Dimensional Quantum Physics Department of Physics Tsinghua University Beijing100084 China Frontier Science Center for Quantum Information Beijing China Saitama Wako351-0198 Japan Institute for Advanced Study Tsinghua University Beijing100084 China Laboratory of Computational Physics Institute of Applied Physics and Computational Mathematics Fenghao East Road 2 Beijing100094 China School of Artificial Intelligence and Data Science University of Science and Technology of China Hefei230026 China School of Materials Science and Engineering University of Science and Technology Beijing Beijing100083 China Department of Physics University of Science and

ABACUS (Atomic-orbital Based Ab-initio Computation at USTC) is an open-source software for first-principles electronic structure calculations and molecular dynamics simulations. It mainly features density functional theory (DFT) and is compatible with both plane-wave basis sets and numerical atomic orbital basis sets. ABACUS serves as a platform that facilitates the integration of various electronic structure methods, such as Kohn-Sham DFT, stochastic DFT, orbital-free DFT, and real-time time-dependent DFT, etc. In addition, with the aid of high-performance computing, ABACUS is designed to perform efficiently and provide massive amounts of first-principles data for generating general-purpose machine learning potentials, such as DPA models. Furthermore, ABACUS serves as an electronic structure platform that interfaces with several AI-assisted algorithms and packages, such as DeePKS-kit, DeePMD, DP-GEN, DeepH, DeePTB, etc. Copyright © 2025, The Authors. All rights reserved.

关键词： Stochastic systems

Cover Feature: Rotational Transitions in the N2+Ion Induced by Collisions with Helium Atoms in Cold Helium Plasmas. A Quasiclassical Trajectory Study (ChemPhysChem 1/2024)

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ChemPhysChem 2024年第1期25卷

作者： Stanislav Paláček René Kalus Florent Xavier Gadéa Malika Benhenni Thierry Leininger Mohammed Yousfi IT4Innovations National Supercomputing Center and Department of Applied Mathematics Faculty of Electrical Engineering and Computer Science VŠB – Technical University of Ostrava 17. listopadu 2172/15 708 00 Ostrava – Poruba Czech Republic Department of Applied Mathematics Faculty of Electrical Engineering and Computer Science VŠB – Technical University of Ostrava 17. listopadu 2172/15 708 00 Ostrava – Poruba Czech Republic Laboratoire de Chimie et Physique Quantiques UMR5626 du CNRS Université Toulouse III – Paul Sabatier 31062 Toulouse Cedex 09 France Laboratoire Plasma et Conversion d'Energie LAPLACE & UMR5213 du CNRS Université Toulouse III – Paul Sabatier 118 route de Narbonne 31062 Toulouse Cedex France

Topology, Geometry, and Mechanics of Strongly Stretched and Twisted Filaments: Solenoids, Plectonemes, and Artificial Muscle Fibers

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Physical Review Letters 2019年第20期123卷 208003-208003页

作者： Nicholas Charles Mattia Gazzola L. Mahadevan Paulson School of Engineering and Applied Sciences Harvard University Cambridge Massachusetts 02138 USA Department of Mechanical Science and Engineering and National Center for Supercomputing Applications University of Illinois at Urbana-Champaign Urbana Illinois 61801 USA Paulson School of Engineering and Applied Sciences Department of Physics Department of Organismic and Evolutionary Biology Harvard University Cambridge Massachusetts 02138 USA Kavli Institute for Nanobio Science and Technology Harvard University Cambridge Massachusetts 02138 USA

Soft elastic filaments that can be stretched, bent, and twisted exhibit a range of topologically and geometrically complex morphologies. Recently, a number of experiments have shown how to use these building blocks to create filament-based artificial muscles that use the conversion of writhe to extension or contraction, exposing the connection between topology, geometry, and mechanics. Here, we combine numerical simulations of soft elastic filaments that account for geometric nonlinearities and self-contact to map out the basic structures underlying artificial muscle fibers in a phase diagram that is a function of the extension and twist density. We then use ideas from computational topology to track the interconversion of link, twist, and writhe in these geometrically complex physical structures to explain the physical principles underlying artificial muscle fibers and provide guidelines for their design.

关键词： Bending Conformation & topology Twist deformation

The Dynamical State of the Didymos System Before and After the DART Impact

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arXiv 2025年

作者： Richardson, Derek C. Agrusa, Harrison F. Barbee, Brent Cueva, Rachel H. Ferrari, Fabio Jacobson, Seth A. Makadia, Rahil Meyer, Alex J. Michel, Patrick Nakano, Ryota Zhang, Yun Abell, Paul Merrill, Colby C. Bagatin, Adriano Campo Barnouin, Olivier Chabot, Nancy L. Cheng, Andrew F. Chesley, Steven R. Terik Daly, R. Eggl, Siegfried Ernst, Carolyn M. Fahnestock, Eugene G. Farnham, Tony L. Fuentes-Muñoz, Oscar Gramigna, Edoardo Hamilton, Douglas P. Hirabayashi, Masatoshi Jutzi, Martin Lyzhoft, Josh Manghi, Riccardo Lasagni McMahon, Jay Moreno, Fernando Murdoch, Naomi Naidu, Shantanu P. Palmer, Eric E. Panicucci, Paolo Pou, Laurent Pravec, Petr Raducan, Sabina D. Rivkin, Andrew S. Rossi, Alessandro Sánchez, Paul Scheeres, Daniel J. Scheirich, Peter Schwartz, Stephen R. Souami, Damya Tancredi, Gonzalo Tanga, Paolo Tortora, Paolo Trigo-Rodríguez, Josep M. Tsiganis, Kleomenis Wimarsson, John Zannoni, Marco Department of Astronomy University of Maryland College ParkMD20742 United States Université Côte d’Azur Observatoire de la Côte d’Azur CNRS Laboratoire Lagrange Bd de l’Observatoire CS 34229 Nice06304 Cedex 4 France NASA Goddard Space Flight Center GreenbeltMD20771 United States Smead Department of Aerospace Engineering Sciences University of Colorado Boulder 3775 Discovery Dr BoulderCO80303 United States Department of Aerospace Science and Technology Politecnico di Milano Milan20159 Italy Department of Earth and Environmental Sciences Michigan State University East LansingMI48824 United States Department of Aerospace Engineering University of Illinois at Urbana-Champaign UrbanaIL61801 United States The University of Tokyo Department of Systems Innovation School of Engineering Hongo 7-3-1 Bunkyo-ku Tokyo113-0033 Japan Daniel Guggenheim School of Aerospace Engineering Georgia Institute of Technology AtlantaGA30332 United States Department of Aerospace Engineering Auburn University AuburnAL36849 United States Department of Climate and Space Sciences and Engineering University of Michigan Ann ArborMI48109 United States Johnson Space Center HoustonTX77058 United States Sibley School of Mechanical and Aerospace Engineering Cornell University IthacaNY14853 United States Universidad de Alicante Ctra Sant Vicent del Raspeig s/n Sant Vicent del Raspeig Alicante03690 Spain Johns Hopkins University Applied Physics Laboratory LaurelMD20723 United States Jet Propulsion Laboratory California Institute of Technology PasadenaCA91109 United States Department of Aerospace Engineering Astronomy University of Illinois at Urbana-Champaign UrbanaIL61801 United States National Center for Supercomputing Applications University of Illinois at Urbana-Champaign UrbanaIL61801 United States 47121 Italy Department of Aerospace Engineering Geosciences Auburn University AuburnAL36849 United States Space Research and Planetary Sciences Physics Institute Uni

NASA’s Double Asteroid Redirection Test (DART) spacecraft impacted Dimorphos, the natural satellite of (65803) Didymos, on 2022 September 26, as a first successful test of kinetic impactor technology for deflecting a potentially hazardous object in space. The experiment resulted in a small change to the dynamical state of the Didymos system consistent with expectations and Level 1 mission requirements. In the pre-encounter paper (Richardson et al. 2022), predictions were put forward regarding the pre- and post-impact dynamical state of the Didymos system. Here we assess these predictions, update preliminary findings published after the impact, report on new findings related to dynamics, and provide implications for ESA’s Hera mission to Didymos, scheduled for launch in 2024 with arrival in late December 2026. Pre-encounter predictions tested to date are largely in line with observations, despite the unexpected, flattened appearance of Didymos compared to the radar model and the apparent pre-impact oblate shape of Dimorphos (with implications for the origin of the system that remain under investigation). New findings include that Dimorphos likely became prolate due to the impact and may have entered a tumbling rotation state. A possible detection of a post-impact transient secular decrease in the binary orbital period suggests possible dynamical coupling with persistent ejecta. Timescales for damping of any tumbling and clearing of any debris are uncertain. The largest uncertainty in the momentum transfer enhancement factor of the DART impact remains the mass of Dimorphos, which will be resolved by the Hera mission. © 2025, CC BY.

关键词： NASA

Towards exascale design of soft mesoscale materials

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arXiv 2020年

作者： Succi, Sauro Amati, Giorgio Bonaccorso, Fabio Lauricella, Marco Bernaschi, M. Montessori, Andrea Tiribocchi, Adriano Center for Life Nano Science@La Sapienza Istituto Italiano di Tecnologia Roma00161 Italy Istituto per le Applicazioni del Calcolo CNR Via dei Taurini 19 Rome00185 Italy SCAI SuperComputing Applications and Innovation Department CINECA Via dei Tizii 6 Rome00185 Italy John A. Paulson School of Engineering and Applied Sciences Harvard University 33 Oxford St. CambridgeMA02138 United States

We provide a brief survey of our current developments in the simulation-based design of novel families of mesoscale porous materials using computational kinetic theory. Prospective applications on exascale computers are also briefly discussed and commented on, with reference to two specific examples of soft mesoscale materials: microfluid crystals and bi-continuous jels. Copyright © 2020, The Authors. All rights reserved.

关键词： Porous materials

3D Decision Support Tool for Brain Tumour Surgery: The STRATUM Project

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3D Decision Support Tool for Brain Tumour Surgery: The STRAT...

Euromicro Symposium on Digital System Design

作者： Himar Fabelo Raquel Leon Emanuele Torti Santiago Marco Max Verbers Yann Falevoz Yolanda Ramallo-Fariña Christian Weis Ana M Wägner Eduardo Juarez Claudio Rial Alfonso Lagares Gustav Burström Francesco Leporati Elisa Marenzi Teresa Cervero Miquel Moreto Giovanni Danese Sveta Zinger Francesca Manni Maria Luisa Alvarez-Male Jesus Morera Bernardino Clavo Gustavo M. Callico Stratum Consortium Fundacion Can aria Instituto de Investigacion Sanitaria de Canarias (FIISC) Las Palmas de Gran Canaria Spain Research Unit Hospital Universitario de Gran Canaria Dr. Negrin Las Palmas de Gran Canaria Spain Institute for Applied Microelectronics (IUMA) Universidad de Las Palmas de Gran Canaria Las Palmas de Gran Canaria Spain Dept. of Electrical Computer and Biomedical Engineering University of Pavia Pavia Italy Barcelona Supercomputing Center Barcelona Spain Universitat Politecnica de Catalunva Barcelona Strain Dept. of Electrical Engineering Eindhoven University of Technology (TU/e) Eindhoven The Netherlands UPMEM Grenoble France Red de Investigación en Cronicidad. Atención Primaria y Promoción de la Salud (RICAPPS) Tenerife Spain University of Kaiserslautem-Landau Kaiserslautern Germany Instituto de Investigaciones Biomedicas y Sanitarias Universidad de Las Palmas de Gran Canaria Las Palmas de Gran Canaria Spain Complejo Hospitalario Universitario Insular Materno-Infantil de Canarias Las Palmas de Gran Canaria Spain Universidad Politecnica de Madrid Madrid Spain OPTOMIC España S.A. Madrid Spain Dept. of Neurosurgery Dept. of Surgery Medicine Faculty Hospital Universitario 12 Octubre Universidad Complutense de Madrid Instituto de Investigaciones Sanitarias (imas12) Madrid Strain Dept.of Neurosurgery Karolinska University Hospital Stockholm Sweden Dept. of Neurosurgery Hospital Universitario de Gran Canaria Dr. Negrin Las Palmas de Gran Canaria Spain

ISBN: (数字)9798350380385

ISBN: (纸本)9798350380392

Integrated digital diagnostics can support complex surgical procedures in many anatomical sites, brain tumour surgery being the most complex. STRATUM is a 5-year Horizon Europe funded project with the goal of developing an innovative 3D decision support tool for brain tumour surgeries, based on real-time multimodal data processing using artificial intelligence algorithms. The proposed tool is envisioned as an energy-efficient Point-of-Care computing system to be integrated within neurosurgical workflows to aid surgeons to make informed, efficient, and accurate decisions during surgical procedures. The expected long-term impact of STRATUM is to reduce the duration of surgical procedures, thus decreasing patients' risks, but also optimising the resources of European health care systems.

关键词： Three-dimensional displays Accuracy Point of care Europe Real-time systems Neurosurgery Stakeholders Artificial intelligence Medical diagnostic imaging Tumors

LBcuda: A high-performance CUDA port of LBsoft for simulation of colloidal systems

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arXiv 2021年

作者： Bonaccorso, Fabio Lauricella, Marco Montessori, Andrea Amati, Giorgio Bernaschi, Massimo Spiga, Filippo Tiribocchi, Adriano Succi, Sauro Department of Physics INFN University of Rome Tor Vergata Via della Ricerca Scientifica 1 Rome00133 Italy IAC-CNR Via dei Taurini 19 Rome00185 Italy Dipartimento di Ingegneria Università degli Studi Roma TRE via Vito Volterra 62 Rome00146 Italy SCAI SuperComputing Applications and Innovation Department CINECA Via dei Tizii 6 Rome00185 Italy NVIDIA Development UK Ltd. Milton Hall Ely Rd Milton CambridgeCB24 6WZ United Kingdom Rome00161 Italy John A. Paulson School of Engineering and Applied Sciences Harvard University 33 Oxford St. CambridgeMA02138 United States

We present LBcuda, a GPU accelerated version of LBsoft, our open-source MPI-based software for the simulation of multi-component colloidal flows. We describe the design principles, the optimization and the resulting performance as compared to the CPU version, using both an average cost GPU and high-end NVidia GPU cards (V100 and the latest A100). The results show a substantial acceleration for the fluid solver reaching up to 200 GLUPS (Giga Lattice Updates Per Second) on a cluster made of 512 A100 NVIDIA cards simulating a grid of eight billion lattice points. These results open attractive prospects for the computational design of new materials based on colloidal particles. Copyright © 2021, The Authors. All rights reserved.

关键词： Graphics processing unit

Evaluation of multiaxial fatigue criteria on LCF data of SS316L 56

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Evaluation of multiaxial fatigue criteria on LCF data of SS3...

56th International Scientific Conference on Experimental Stress Analysis, EAN 2018

作者： Fusek, Martin Ličková, Dagmar Halama, Radim Poruba, Zdeněk Fojtík, František Department of Applied Mechanics Faculty of Mechanical Engineering National Supercomputing Centre IT4Innovations VŠB - TU Ostrava 17. listopadu 2172/15 Ostrava70833 Czech Republic Department of Applied Mechanics Faculty of Mechanical Engineering VŠB - TU Ostrava 17. listopadu 2172/15 Ostrava70833 Czech Republic

ISBN: (纸本)9788027040629

The paper (study) deals with the evaluation of 10 low cycle fatigue criteria (critical plane) for stainless steel SS316L under 7 different loading paths. Best results were obtained based on the Socie at all criterion. The criterion of Jianǵs provided slightly more conservative prediction. The advantage of Jianǵs criterion is its possibility to be used for general case of multiaxial loading including variable amplitude loading without use of rain flow method. © Experimental Stress Analysis - 56th International Scientific Conference, EAN 2018 - Conference Proceedings. All rights reserved.

关键词： Low-cycle fatigue

Towards exascale lattice boltzmann computing

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arXiv 2020年

作者： Succi, S. Amati, G. Bernaschi, M. Falcucci, G. Lauricella, M. Montessori, A. Italian Institute of Technology Center for Life Nanoscience at La Sapienza Rome00161 Italy John A. Paulson School of Engineering and Applied Sciences Harvard University 33 Oxford St. CambridgeMA02138 United States SCAI SuperComputing Applications and Innovation Department CINECA Via dei Tizii 6 Rome00185 Italy Department of Enterprise Engineering "Mario Lucertini" University of Rome Tor Vergata Via del Politecnico 1 Rome00133 Italy Istituto per le Applicazioni del Calcolo CNR Via dei Taurini 19 Rome00185 Italy

We discuss the state of art of Lattice Boltzmann (LB) computing, with special focus on prospective LB schemes capable of meeting the forthcoming Exascale challenge. After reviewing the basic notions of LB computing, we discuss current techniques to improve the performance of LB codes on parallel machines and illustrate selected leading-edge applications in the Petascale range. Finally, we put forward a few ideas on how to improve the communication/computation overlap in current large-scale LB simulations, as well as possible strategies towards fault-tolerant LB schemes. Copyright © 2020, The Authors. All rights reserved.

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