Article
Multidisciplinary Sciences
Albert Musaelian, Simon Batzner, Anders Johansson, Lixin Sun, Cameron J. Owen, Mordechai Kornbluth, Boris Kozinsky
Summary: This study introduces Allegro, a local equivariant deep neural network interatomic potential architecture that achieves excellent accuracy and scalability in quantum chemistry and molecular simulations.
NATURE COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Ryan Pederson, John Kozlowski, Ruyi Song, Jackson Beall, Martin Ganahl, Markus Hauru, Adam G. M. Lewis, Yi Yao, Shrestha Basu Mallick, Volker Blum, Guifre Vidal
Summary: We demonstrate the use of Google's cloud-based Tensor Processing Units (TPUs) to accelerate and scale up conventional (cubic scaling) density functional theory (DFT) calculations. By utilizing 512 TPU cores, we achieved the largest ever DFT computation, involving 247848 orbitals and a cluster of 10327 water molecules with 103270 electrons. Our work opens up new possibilities for accessible and systematic use of conventional DFT calculations at unprecedented scales, free from any system-specific constraints.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Engineering, Geological
Kyungtae Kim, M. Hesham El Naggar, Ahmed Elgamal
Summary: This paper presents shake table tests to investigate the seismic response of a scaled shallow tunnel. The test results show that the maximum tunnel deformation generally occurred at the instant of peak ground acceleration. The FHWA simplified solution produced reasonable estimates of ground deformation, but there was a discrepancy in estimating the tunnel deformation.
SOIL DYNAMICS AND EARTHQUAKE ENGINEERING
(2023)
Article
Chemistry, Analytical
Yoann Gloaguen, Jennifer A. Kirwan, Dieter Beule
Summary: NeatMS is a machine learning tool based on convolutional neural networks that reduces false peaks in untargeted metabolomics. It includes a pre-trained model and functions for training new models, improving peak curation, and facilitating the analysis of large-scale experiments.
ANALYTICAL CHEMISTRY
(2022)
Article
Engineering, Geological
Danchen Zhao, Yingjie Xia, Chuanqing Zhang, Chun 'an Tang, Hui Zhou, Ning Liu, Hemant Kumar Singh, Zhenxing Zhao, Jun Chen, Chaoqian Mu
Summary: The mechanical properties of large-scale columnar jointed rock masses (CJRMs) after excavation are influenced by unloading relaxation and cutting of interlayer shear weakness zones, which complicates the stability control of the project. The study reconstructs CJRMs with interlayer shear weakness zones and conducts 3D rock failure process analysis. The results show that the columnar joints and interlayer shear weakness zones significantly affect the mechanical properties and failure modes, leading to different types of damage in the numerical models.
INTERNATIONAL JOURNAL OF ROCK MECHANICS AND MINING SCIENCES
(2022)
Article
Chemistry, Multidisciplinary
Aleksander Bach Lorentzen, Mehdi Bouatou, Cyril Chacon, Yannick J. Dappe, Jerome Lagoute, Mads Brandbyge
Summary: Recent studies have shown the spatial control of nitrogen dopant concentration in graphene using a molecular mask. This technique enables the creation of ballistic electron optics-like structures and has implications for current focusing and quantized conductance.
Article
Multidisciplinary Sciences
Fan Yang, Lei Hu, Xinwu Liu, Shuangping Huang, Zhenghui Gu
Summary: Table recognition is a research hotspot in pattern recognition, involving tasks such as table detection, structure recognition, and content recognition. However, an end-to-end table recognition system that simultaneously accomplishes all these tasks is yet to be explored in real scenarios. A major limitation is the lack of a benchmark dataset. To address this, the authors propose a large-scale dataset called TabRecSet, comprising diverse table forms from various scenarios in the wild. It is the largest and first bi-lingual dataset for end-to-end table recognition, with complete annotations for table body, cell spatial and logical information, and text content. Additionally, they introduce a visualized and interactive annotation tool named TableMe to improve annotation efficiency and quality.
Article
Engineering, Environmental
Chonglei Zhang, Lijun Su, Guanlu Jiang, Cheng Li
Summary: Large-scale shaking table tests were conducted to investigate the seismic instability mechanism of a sandy cutting slope during the construction of the Sichuan-Tibet railway. The dynamic stress and residual strain responses under different seismic excitations were clarified, and the critical failure state analysis was used to examine the stress-strain characteristics and shear zone development. The model test results provide guidance for studying seismic instability mechanisms and improving retaining reinforcement technology of granular soil slopes.
BULLETIN OF ENGINEERING GEOLOGY AND THE ENVIRONMENT
(2023)
Article
Chemistry, Physical
Alejandro Rodriguez, Changpeng Lin, Hongao Yang, Mohammed Al-Fahdi, Chen Shen, Kamal Choudhary, Yong Zhao, Jianjun Hu, Bingyang Cao, Hongbin Zhang, Ming Hu
Summary: Existing machine learning methods for predicting phonon properties of crystals are limited due to the complexity scaling with the number of atomic species. In this study, we address this issue by developing the Elemental Spatial Density Neural Network Force Field (Elemental-SDNNFF) and demonstrate its effectiveness on predicting phonon properties of various Heusler structures. We also gain insights into the ultralow lattice thermal conductivity and discover double Weyl points in different Heusler structures.
NPJ COMPUTATIONAL MATERIALS
(2023)
Article
Nanoscience & Nanotechnology
Mario Ribeiro, Giulio Gentile, Alain Marty, Djordje Dosenovic, Hanako Okuno, Celine Vergnaud, Jean-Francois Jacquot, Denis Jalabert, Danilo Longo, Philippe Ohresser, Ali Hallal, Mairbek Chshiev, Olivier Boulle, Frederic Bonell, Matthieu Jamet
Summary: In this study, we successfully grew large-area single-crystal ultrathin films of stoichiometric Fe5GeTe2 on an insulating substrate using molecular beam epitaxy. Magnetic measurements showed that the films maintained ferromagnetic properties up to room temperature, with a Curie temperature of 293 K. Surface, chemical, and structural characterizations confirmed the layer-by-layer growth, 5:1:2 Fe:Ge:Te stoichiometric composition, and single-crystalline nature of the films.
NPJ 2D MATERIALS AND APPLICATIONS
(2022)
Article
Multidisciplinary Sciences
Ken H. Liu, Choon M. Lee, Grant Singer, Preeti Bais, Francisco Castellanos, Michael H. Woodworth, Thomas R. Ziegler, Colleen S. Kraft, Gary W. Miller, Shuzhao Li, Young-Mi Go, Edward T. Morgan, Dean P. Jones
Summary: The study introduces a novel method in which xenobiotic metabolites are enzymatically generated and identified using high-resolution mass spectrometry, offering a new approach for exposomics research.
NATURE COMMUNICATIONS
(2021)
Article
Physics, Multidisciplinary
Miha Nemevsek, Yue Zhang
Summary: Entropy production is crucial in addressing the overpopulation of thermal relics, widely employed in particle physics models for explaining the origin of dark matter. The partial decay of a long-lived particle, dominating the universe, to dark matter has an impact on the primordial matter power spectrum. We derive a stringent limit on the branching ratio of the dilutor to dark matter from large scale structure observation using sloan digital sky survey data, offering a novel tool for testing models with a dark matter dilution mechanism. We apply it to the left-right symmetric model and firmly exclude a large portion of parameter space for right-handed neutrino warm dark matter.
PHYSICAL REVIEW LETTERS
(2023)
Article
Multidisciplinary Sciences
Lara Varpio, Karlen Bader-Larsen, Meghan Hamwey, Steven Durning, Holly Meyer, Danette Cruthirds, Anthony Artino
Summary: This research explores the characteristics of successful Military Interprofessional Healthcare Teams (MIHTs) and their importance in large-scale emergency situations. The study identified six characteristics that are directly applicable to such situations, grouped into themes of mission focus and ethical bearing, situational awareness, adaptability, and leadership with followership. The insights from military service can help civilian physicians succeed in today's pandemic responses.
Article
Engineering, Civil
Luisa Berto, Luigi Di Sarno, Michalis Fragiadakis, Irene Rocca, Anna Saetta
Summary: Recent earthquakes have shown the vulnerability of artistic assets, making the seismic assessment and preservation strategies of artifacts crucial. This paper discusses the outcomes of large-scale shake table tests on full-scale free-standing artifacts, aiming to evaluate the reliability of existing formulations in predicting rocking motion activation. The study specifically focuses on prototypes of marble busts with solid and hollow pedestals of different geometries.
EARTHQUAKE ENGINEERING & STRUCTURAL DYNAMICS
(2023)
Article
Nutrition & Dietetics
Sarah Brajkovic, Nils Rugen, Carlos Agius, Nicola Berner, Stephan Eckert, Amirhossein Sakhteman, Claus Schwechheimer, Bernhard Kuster
Summary: Plants are crucial for sustainable global food supply, but the understanding of crop proteomes is limited. The presence of secondary metabolites in crop plants has hindered proteomic analyses, requiring individually optimized protein extraction protocols. In this study, a universal protein extraction protocol combined with an automated SP3 protocol and optimized micro-LC-MS/MS conditions was developed for high-quality proteomic analysis of crop plants. The workflow was successfully applied to analyze the proteomes of mature tomato fruits, demonstrating its robustness and potential for large-scale projects mapping crop tissue proteomes.
Article
Physics, Multidisciplinary
S. Malbrunot-Ettenauer, S. Kaufmann, S. Bacca, C. Barbieri, J. Billowes, M. L. Bissell, K. Blaum, B. Cheal, T. Duguet, R. F. Garcia Ruiz, W. Gins, C. Gorges, G. Hagen, H. Heylen, J. D. Holt, G. R. Jansen, A. Kanellakopoulos, M. Kortelainen, T. Miyagi, P. Navratil, W. Nazarewicz, R. Neugart, G. Neyens, W. Noertershauser, S. J. Novario, T. Papenbrock, T. Ratajczyk, P. G. Reinhard, L. Rodriguez, R. Sanchez, S. Sailer, A. Schwenk, J. Simonis, V Soma, S. R. Stroberg, L. Wehner, C. Wraith, L. Xie, Z. Y. Xu, X. F. Yang, D. T. Yordanov
Summary: Collinear laser spectroscopy was used to study the nuclear charge radii of nickel isotopes. Three ab initio methods were compared, with agreement in differential radii but only the NNLOsat method showing consistent absolute radii. The Skyrme functional SV-min was found to match experimental results more closely in nuclear density functional theory.
PHYSICAL REVIEW LETTERS
(2022)
Article
Computer Science, Interdisciplinary Applications
Mengzhi Chen, Tong Li, Bastian Schuetrumpf, Paul-Gerhard Reinhard, Witold Nazarewicz
Summary: The HFBFFT solver, based on Sky3D code, is developed to study the weakly bound nuclei affected by the quasiparticle continuum space. It solves the underlying equations directly in the canonical basis using fast Fourier transform, and implements measures like soft energy cutoff and pairing annealing to address the problems encountered in the pairing collapse. The accuracy and performance of HFBFFT have been tested and compared with other HFB codes for various nuclei.
COMPUTER PHYSICS COMMUNICATIONS
(2022)
Article
Computer Science, Interdisciplinary Applications
P. Marevic, N. Schunck, E. M. Ney, R. Navarro Perez, M. Verriere, J. O'Neal
Summary: We describe the new version 4.0 of the HFBTHO code, which introduces new capabilities and improvements for solving the nuclear Hartree-Fock-Bogoliubov problem. The new version implements the restoration of rotational, particle number, and reflection symmetry for even even nuclei, and also improves the calculation of the SeaLL1 functional and the Coulomb potential. The code has been refactored to enhance maintainability and facilitate future developments.
COMPUTER PHYSICS COMMUNICATIONS
(2022)
Review
Physics, Nuclear
Nicolas Schunck, David Regnier
Summary: Atomic nuclei are systems composed of protons and neutrons held together by strong nuclear forces. Nuclear fission is a phenomenon where nuclei can break into fragments and decay by emitting particles. Understanding this complex process is crucial for studying atomic nuclei.
PROGRESS IN PARTICLE AND NUCLEAR PHYSICS
(2022)
Article
Physics, Multidisciplinary
Felix Sommer, Kristian Konig, Dominic M. Rossi, Nathan Everett, David Garand, Ruben P. de Groote, Jason D. Holt, Phillip Imgram, Anthony Incorvati, Colton Kalman, Andrew Klose, Jeremy Lantis, Yuan Liu, Andrew J. Miller, Kei Minamisono, Takayuki Miyagi, Witold Nazarewicz, Wilfried Noertershaeuser, Skyy V. Pineda, Robert Powel, Paul-Gerhard Reinhard, Laura Renth, Elisa Romero-Romero, Robert Roth, Achim Schwenk, Chandana Sumithrarachchi, Andrea Teigelhofer
Summary: Nuclear charge radii of Ni-55;56 were measured using collinear laser spectroscopy, and it was found that the trend of charge radii across shell closures is similar to that of calcium. The study also revealed the impact of M1 excitations between spin-orbit partners.
PHYSICAL REVIEW LETTERS
(2022)
Article
Astronomy & Astrophysics
Rodrigo Navarro Perez, Nicolas Schunck
Summary: Predictions of nuclear properties far from measured data are inherently inaccurate due to uncertainties in nuclear forces and quantum many-body effects. Current approaches lose predictive power when input variables are far from the training region, resulting in uncontrolled uncertainties. This letter presents a new technique to identify input variables for machine learning algorithms that can provide robust estimates of model bias, improving theoretical predictions without increasing uncertainties.
Review
Physics, Multidisciplinary
Amber Boehnlein, Markus Diefenthaler, Nobuo Sato, Malachi Schram, Veronique Ziegler, Cristiano Fanelli, Morten Hjorth-Jensen, Tanja Horn, Michelle P. Kuchera, Dean Lee, Witold Nazarewicz, Peter Ostroumov, Kostas Orginos, Alan Poon, Xin-Nian Wang, Alexander Scheinker, Michael S. Smith, Long-Gang Pang
Summary: The advances in machine learning methods have broadened their applicability in scientific research, including nuclear physics, which has been greatly transformed by these techniques.
REVIEWS OF MODERN PHYSICS
(2022)
Article
Physics, Multidisciplinary
Paul-Gerhard Reinhard, Xavier Roca-Maza, Witold Nazarewicz
Summary: The recent experimental determination of the parity violating asymmetry APV in 48Ca and 208Pb at Jefferson Lab is important for understanding the arrangement of neutrons and protons inside atomic nuclei. To assess the impact of these measurements, a rigorous theoretical investigation and evaluation of associated uncertainties were conducted. The study concluded that accurate description of APV in 48Ca and 208Pb cannot be achieved by their models.
PHYSICAL REVIEW LETTERS
(2022)
Article
Physics, Multidisciplinary
Marc Verriere, Nicolas Schunck, Irene Kim, Petar Marevic, Kevin Quinlan, Michelle N. Ngo, David Regnier, Raphael David Lasseri
Summary: This paper reviews different approaches to applying machine learning and artificial intelligence techniques to nuclear density functional theory, with the aim of accelerating the generation of suitable DFT wavefunction basis.
FRONTIERS IN PHYSICS
(2022)
Article
Physics, Nuclear
N. Schunck, M. Verriere, G. Potel Aguilar, R. C. Malone, J. A. Silano, A. P. D. Ramirez, A. P. Tonchev
Summary: Fission data are crucial for nucleosynthesis simulations and nuclear forensics. The characteristics of fission for odd-mass nuclei, as well as even-even nuclei, are important in various applications. Fission theories that aim at describing fission dynamics are usually based on nuclear mean-field theories. In this article, we use the blocking prescription of the Hartree-Fock-Bogoliubov theory with Skyrme energy functionals to investigate odd-mass uranium isotopes. Our results show that the fission fragment distributions depend significantly on the spin of the odd neutron. We propose a methodology based on the calculation of the spin distribution to predict the charge and mass distributions in odd-mass nuclei.
Article
Physics, Nuclear
V Cirigliano, Z. Davoudi, J. Engel, R. J. Furnstahl, G. Hagen, U. Heinz, H. Hergert, M. Horoi, C. W. Johnson, A. Lovato, E. Mereghetti, W. Nazarewicz, A. Nicholson, T. Papenbrock, S. Pastore, M. Plumlee, D. R. Phillips, P. E. Shanahan, S. R. Stroberg, F. Viens, A. Walker-Loud, K. A. Wendt, S. M. Wild
Summary: This article presents the results of a study on the calculation of nuclear matrix elements for neutrinoless double-beta decay. It discusses recent progress, uncertainty quantification, and future plans to provide accurate and precise matrix elements.
JOURNAL OF PHYSICS G-NUCLEAR AND PARTICLE PHYSICS
(2022)
Article
Physics, Nuclear
Paul-Gerhard Reinhard, Witold Nazarewicz
Summary: In this study, the impact of local shell effects on the statistical correlations between quadrupole deformations and charge radii in Er, Yb, and Hf isotopes is investigated. The results show that the correlations between nuclear deformations and charge radii are affected by the underlying shell structure, and the correlation range is rather short even for well deformed nuclei.
Article
Physics, Multidisciplinary
Karolina Kolos, Vladimir Sobes, Ramona Vogt, Catherine E. Romano, Michael S. Smith, Lee A. Bernstein, David A. Brown, Mary T. Burkey, Yaron Danon, Mohamed A. Elsawi, Bethany L. Goldblum, Lawrence H. Heilbronn, Susan L. Hogle, Jesson Hutchinson, Ben Loer, Elizabeth A. McCutchan, Matthew R. Mumpower, Ellen M. O'Brien, Catherine Percher, Patrick N. Peplowski, Jennifer J. Ressler, Nicolas Schunck, Nicholas W. Thompson, Andrew S. Voyles, William Wieselquist, Michael Zerkle
Summary: Accurate nuclear data is crucial for advances in various fields, and outdated or incomplete data can hinder progress and compromise safety. Collaboration across organizations and international borders is essential in addressing the shared needs for nuclear data.
PHYSICAL REVIEW RESEARCH
(2022)
Article
Physics, Nuclear
E. M. Ney, J. Engel, N. Schunck
Summary: In heavy nuclei, two-body weak currents have systematic effects on Gamow-Teller strength and beta-decay rates. The quenching effect of two-body currents decreases as the neutron excess increases, and they can enhance low-lying transitions. These effects are related to changes in total nucleon density.
Article
Physics, Nuclear
Jhilam Sadhukhan, Samuel A. Giuliani, Witold Nazarewicz
Summary: This paper introduces a global modeling approach to fission fragment distributions and investigates the effects of odd-even staggering in charge yields and neutron evaporation. The results show that this approach can accurately predict the mass and charge yields of fissioning nuclei, including the odd-even staggering. The method also successfully describes the isotopic yields and provides insights into the fragment distributions of neutron-rich and superheavy systems.
