检索结果-内蒙古大学图书馆

arXiv 2018年

作者： Abbasi, R.U. Abu-Zayyad, T. Allen, M. Arai, Y. Arimura, R. Barcikowski, E. Belz, J.W. Bergman, D.R. Blake, S.A. Buckland, I. Cady, R. Cheon, B.G. Chiba, J. Chikawa, M. Fujii, T. Fujisue, K. Fujita, K. Fujiwara, R. Fukushima, M. Fukushima, R. Furlich, G. Globus, N. Gonzalez, R. Hanlon, W. Hayashi, M. Hayashida, N. Hibino, K. Higuchi, R. Honda, K. Ikeda, D. Inadomi, T. Inoue, N. Ishii, T. Ito, H. Ivanov, Dmitri Iwakura, H. Iwasaki, A. Jeong, H.M. Jeong, S. Jui, C.C.H. Kadota, K. Kakimoto, F. Kalashev, O. Kasahara, K. Kasami, S. Kawai, H. Kawakami, S. Kawana, S. Kawata, K. Kharuk, I. Kido, E. Kim, H.B. Kim, J.H. Kim, J.H. Kim, M.H. Kim, S.W. Kimura, Y. Kishigami, S. Kubota, Y. Kurisu, S. Kuzmin, V. Kuznetsov, M. Kwon, Y.J. Lee, K.H. Lubsandorzhiev, B. Lundquist, J.P. Machida, K. Matsumiya, H. Matsuyama, T. Matthews, J.N. Mayta, R. Minamino, M. Mukai, K. Myers, I. Nagataki, S. Nakai, K. Nakamura, R. Nakamura, T. Nakamura, T. Nakamura, Y. Nakazawa, A. Nishio, E. Nonaka, T. Oda, H. Ogio, S. Ohnishi, M. Ohoka, H. Oku, Y. Okuda, T. Omura, Y. Ono, M. Onogi, R. Oshima, A. Ozawa, S. Park, I.H. Potts, M. Pshirkov, M.S. Remington, J. Rodriguez, D.C. Rubtsov, G.I. Ryu, D. Sagawa, H. Sahara, R. Saito, Y. Sakaki, N. Sako, T. Sakurai, N. Sano, K. Sato, K. Seki, T. Sekino, K. Shah, P.D. Shibasaki, Y. Shibata, F. Shibata, N. Shibata, T. Shimodaira, H. Shin, B.K. Shin, H.S. Shinto, D. Smith, J.D. Sokolsky, P. Sone, N. Stokes, B.T. Stroman, T.A. Takagi, Y. Takahashi, Y. Takamura, M. Takeda, M. Takeishi, R. Taketa, A. Takita, M. Tameda, Y. Tanaka, H. Tanaka, K. Tanaka, M. Tanoue, Y. Thomas, S.B. Thomson, G.B. Tinyakov, P. Tkachev, I. Tokuno, H. Tomida, T. Troitsky, S. Tsuda, R. Tsunesada, Y. Uchihori, Y. Udo, S. Uehama, T. Urban, F. Wong, T. Yamamoto, M. Yamazaki, K. Yang, J. Yashiro, K. Yoshida, F. Yoshioka, Y. Zhezher, Y. Zundel, Z. Department of Physics Loyola University Chicago ChicagoIL United States High Energy Astrophysics Institute Department of Physics and Astronomy University of Utah Salt Lake CityUT United States Graduate School of Science Osaka City University Osaka Osaka Japan Department of Physics The Research Institute of Natural Science Hanyang University Seongdong-gu Seoul Korea Republic of Department of Physics Tokyo University of Science Chiba Noda Japan Institute for Cosmic Ray Research University of Tokyo Chiba Kashiwa Japan The Hakubi Center for Advanced Research Graduate School of Science Kyoto University Kitashirakawa-Oiwakecho Sakyo-ku Kyoto Japan Astrophysical Big Bang Laboratory RIKEN Saitama Wako Japan Information Engineering Graduate School of Science and Technology Shinshu University Nagano Nagano Japan Faculty of Engineering Kanagawa University Kanagawa Yokohama Japan Interdisciplinary Graduate School of Medicine and Engineering University of Yamanashi Yamanashi Kofu Japan Academic Assembly School of Science and Technology Institute of Engineering Shinshu University Nagano Nagano Japan The Graduate School of Science and Engineering Saitama University Saitama Saitama Japan Department of Physics SungKyunKwan University Jang-an-gu Suwon Korea Republic of Department of Physics Tokyo City University Setagaya-ku Tokyo Japan Institute for Nuclear Research The Russian Academy of Sciences Moscow Russia Faculty of Systems Engineering and Science Shibaura Institute of Technology Minato-ku Tokyo Japan Department of Engineering Science Faculty of Engineering Osaka Electro-Communication University Osaka Neyagawa-shi Japan Department of Physics Chiba University Chiba Chiba Japan Service de Physique Théorique Université Libre de Bruxelles Brussels Belgium Department of Physics Yonsei University Seodaemun-gu Seoul Korea Republic of Center for Astrophysics and Cosmology University of Nova Gorica Nova Gorica Slovenia Faculty of Science Ko

Telescope Array (TA) is the largest experiment in the Northern Hemisphere studying ultrahigh energy cosmic rays. TA measurements of the cosmic ray spectrum using the surface detector have the best statistical power in the experiment, and observe the ankle of the spectrum and the high energy cutoff. When the data are divided into two declination bands, above and below 24.8 degrees, the cutoff appears at 1019.64±0.04 (1019.84±0.02) eV in the lower (higher) band, an energy difference of 58%. The global significance of the difference is 4.3 standard deviations. The lack of an instrumental cause of this difference implies it is astrophysical in nature. Copyright © 2018, The Authors. All rights reserved.

关键词： Cosmology

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Moiré excitons in Van der Waals heterostructures

arXiv

引用

arXiv 2018年

作者： Tran, Kha Moody, Galan Wu, Fengcheng Lu, Xiaobo Choi, Junho Singh, Akshay Embley, Jacob Zepeda, André Campbell, Marshall Kim, Kyounghwan Rai, Amritesh Autry, Travis Sanchez, Daniel A. Taniguchi, Takashi Watanabe, Kenji Lu, Nanshu Banerjee, Sanjay K. Tutuc, Emanuel Yang, Li MacDonald, Allan H. Silverman, Kevin L. Li, Xiaoqin Department of Physics Center for Complex Quantum Systems University of Texas at Austin AustinTX78712 United States National Institute of Standards & Technology BoulderCO80305 United States Materials Science Division Argonne National Laboratory ArgonneIL60439 United States Department of Physics Washington University in St. Louis St. LouisMI63136 United States Microelectronics Research Center Department of Electrical and Computer Engineering University of Texas at Austin AustinTX78758 United States Department of Aerospace Engineering and Engineering Mechanics University of Texas at Austin AustinTX78712 United States National Institute of Material Science 1-1 Namiki Tsukuba Ibaraki205-0044 Japan Texas Materials Institute University of Texas at Austin AustinTX78712 United States Department of Material Science and Engineering Massachusetts Institute of Technology CambridgeMA02139 United States

In van der Waals (vdW) heterostructures formed by stacking two monolayer semiconductors, lattice mismatch or rotational misalignment introduces an in-plane moiré superlattice. While it is widely recognized that a moiré superlattice can modulate the electronic band structure and lead to novel transport properties including unconventional superconductivity and insulating behavior driven by correlations, its influence on optical properties has not been investigated experimentally. We present spectroscopic evidence that interlayer excitons are confined by the moiré potential in a high-quality MoSe2/WSe2heterobilayer with small rotational twist. A series of interlayer exciton resonances with either positive or negative circularly polarized emission is observed in photoluminescence, consistent with multiple exciton states confined within the moiré potential. The recombination dynamics and temperature dependence of these interlayer exciton resonances are consistent with this interpretation. These results demonstrate the feasibility of engineering artificial excitonic crystals using vdW heterostructures for nanophotonics and quantum information applications. Copyright © 2018, The Authors. All rights reserved.

关键词： Van der Waals forces

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Author Correction: A consensus protocol for functional connectivity analysis in the rat brain

引用

Nature neuroscience 2023年 2023 Apr 18页

作者： Joanes Grandjean Gabriel Desrosiers-Gregoire Cynthia Anckaerts Diego Angeles-Valdez Fadi Ayad David A Barrière Ines Blockx Aleksandra Bortel Margaret Broadwater Beatriz M Cardoso Marina Célestine Jorge E Chavez-Negrete Sangcheon Choi Emma Christiaen Perrin Clavijo Luis Colon-Perez Samuel Cramer Tolomeo Daniele Elaine Dempsey Yujian Diao Arno Doelemeyer David Dopfel Lenka Dvořáková Claudia Falfán-Melgoza Francisca F Fernandes Caitlin F Fowler Antonio Fuentes-Ibañez Clément M Garin Eveline Gelderman Carla E M Golden Chao C G Guo Marloes J A G Henckens Lauren A Hennessy Peter Herman Nita Hofwijks Corey Horien Tudor M Ionescu Jolyon Jones Johannes Kaesser Eugene Kim Henriette Lambers Alberto Lazari Sung-Ho Lee Amanda Lillywhite Yikang Liu Yanyan Y Liu Alejandra López-Castro Xavier López-Gil Zilu Ma Eilidh MacNicol Dan Madularu Francesca Mandino Sabina Marciano Matthew J McAuslan Patrick McCunn Alison McIntosh Xianzong Meng Lisa Meyer-Baese Stephan Missault Federico Moro Daphne M P Naessens Laura J Nava-Gomez Hiroi Nonaka Juan J Ortiz Jaakko Paasonen Lore M Peeters Mickaël Pereira Pablo D Perez Marjory Pompilus Malcolm Prior Rustam Rakhmatullin Henning M Reimann Jonathan Reinwald Rodrigo Triana Del Rio Alejandro Rivera-Olvera Daniel Ruiz-Pérez Gabriele Russo Tobias J Rutten Rie Ryoke Markus Sack Piergiorgio Salvan Basavaraju G Sanganahalli Aileen Schroeter Bhedita J Seewoo Erwan Selingue Aline Seuwen Bowen Shi Nikoloz Sirmpilatze Joanna A B Smith Corrie Smith Filip Sobczak Petteri J Stenroos Milou Straathof Sandra Strobelt Akira Sumiyoshi Kengo Takahashi Maria E Torres-García Raul Tudela Monica van den Berg Kajo van der Marel Aran T B van Hout Roberta Vertullo Benjamin Vidal Roël M Vrooman Victora X Wang Isabel Wank David J G Watson Ting Yin Yongzhi Zhang Stefan Zurbruegg Sophie Achard Sarael Alcauter Dorothee P Auer Emmanuel L Barbier Jürgen Baudewig Christian F Beckmann Nicolau Beckmann Guillaume J P C Becq Erwin L A Blezer Radu Bolbos Susann Boretius Sandrine Bouvard Eike Budinger Joseph D Buxbaum Diana Cash Victor Donders Institute for Brain Behaviour and Cognition Radboud University Nijmegen The Netherlands. joanes.grandjean@radboudumc.nl. Department for Medical Imaging Radboud University Medical Center Nijmegen The Netherlands. joanes.grandjean@radboudumc.nl. Cerebral Imaging Centre Douglas Mental Health University Institute Verdun QC Canada. Integrated Program in Neuroscience McGill University Montreal QC Canada. Bio-imaging Lab University of Antwerp Antwerp Belgium. µNEURO Research Centre of Excellence University of Antwerp Antwerp Belgium. Instituto de Neurobiología Universidad Nacional Autónoma de México Campus Juriquilla Querétaro Mexico. Biological and Biomedical Engineering McGill University Montreal QC Canada. McConnell Brain Imaging Centre McGill University Montreal QC Canada. Montreal Neurological Institute McGill University Montreal QC Canada. UMR INRAE/CNRS 7247 Physiologie des Comportements et de la Reproduction Physiologie de la reproduction et des comportements Centre de recherche INRAE de Nouzilly Tours France. Department of Neurology and Neurosurgery McGill University Montreal QC Canada. Center for Animal MRI University of North Carolina at Chapel Hill Chapel Hill NC USA. Department of Neurology University of North Carolina at Chapel Hill Chapel Hill NC USA. Biomedical Research Imaging Center University of North Carolina at Chapel Hill Chapel Hill NC USA. Preclinical MRI Champalimaud Research Champalimaud Centre for the Unknown Lisbon Portugal. Laboratoire des Maladies Neurodégénératives Molecular Imaging Research Center (MIRCen) Université Paris-Saclay Commissariat à l'Énergie Atomique et aux Énergies Alternatives (CEA) CNRS Fontenay-aux-Roses France. Departamento de Neurobiología Conductual y Cognitiva Instituto de Neurobiología Universidad Nacional Autónoma de México Campus Juriquilla Querétaro México. Translational Neuroimaging and Neural Control Group High-Field Magnetic Resonance Max Planck Institute for Biological Cyberneti

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Joint product numerical range and geometry of reduced density matrices

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Science China(physics,Mechanics & Astronomy) 2017年第2期60卷 9-17页

作者： Jianxin Chen Cheng Guo Zhengfeng Ji Yiu-Tung Poon Nengkun YU Bei Zeng Jie Zhou Joint Center for Quantum Information and Computer Science University of Maryland College Park 20740 USA Institute for Advanced Study Tsinghua University Beijing 100084 China Centre for Quantum Computation ＆ Intelligent Systems School of Software Faculty of Engineering and Information Technology University of Technology Sydney Sydney 2007 Australia State Key Laboratory of Computer Science.Institute of Software Chinese Academy of Sciences Beijing 100084 China Department of Mathematics Iowa State University Ames 50011-2140 USA Institute for Quantum Computing University of Waterloo Waterloo N2L 3G1 Canada Department of Mathematics ＆ Statistics University of Guelph Guelph N1G 2 W1 Canada Perimeter Institute for Theoretical Physics Waterloo N2L 2Y5 Canada

The reduced density matrices of a many-body quantum system form a convex set, whose three-dimensional projection is convex in R3. The boundary of may exhibit nontrivial geometry, in particular ruled surfaces. Two physical mechanisms are known for the origins of ruled surfaces： symmetry breaking and gapless. In this work, we study the emergence of ruled surfaces for systems with local Hamiltonians in infinite spatial dimension, where the reduced density matrices are known to be separable as a consequence of the quantum de Finetti＇s theorem. This allows us to identify the reduced density matrix geometry with joint product numerical range II of the Hamiltonian interaction terms. We focus on the case where the interaction terms have certain structures, such that a ruled surface emerges naturally when taking a convex hull of ∏. We show that, a ruled surface on sitting in ∏ has a gapless origin, otherwise it has a symmetry breaking origin. As an example, we demonstrate that a famous ruled surface, known as the oloid, is a possible shape of , with two boundary pieces of symmetry breaking origin separated by two gapless lines.

关键词： reduced density matrices quantum tomography numerical range quantum information oloid ruled surface

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Catalysts for Gas Purification: Highly Stable and Active Solid-Solution-Alloy Three-Way Catalyst by Utilizing Configurational-Entropy Effect (Adv. Mater. 16/2021)

引用

Advanced Materials 2021年第16期33卷

作者： Kohei Kusada Dongshuang Wu Yusuke Nanba Michihisa Koyama Tomokazu Yamamoto Xuan Quy Tran Takaaki Toriyama Syo Matsumura Ayano Ito Katsutoshi Sato Katsutoshi Nagaoka Okkyun Seo Chulho Song Yanna Chen Natalia Palina Loku Singgappulige Rosantha Kumara Satoshi Hiroi Osami Sakata Shogo Kawaguchi Yoshiki Kubota Hiroshi Kitagawa Division of Chemistry Graduate School of Science Kyoto University Kitashirakawa-Oiwakecho Sakyo-ku Kyoto 606-8502 Japan Center for Green Research on Energy and Environmental Materials National Institute for Materials Science 1-1 Namiki Tsukuba Ibaraki 305-0044 Japan Research Initiative for Supra-Materials Shinshu University 4-17-1 Wakasato Nagano 380-8553 Japan Department of Applied Quantum Physics and Nuclear Engineering Kyushu University 744 Motooka Nishi-ku Fukuoka 819-0395 Japan The Ultramicroscopy Research Center Kyushu University 744 Motooka Nishi-ku Fukuoka 819-0395 Japan Department of Integrated Science and Technology Faculty of Science and Technology Oita University 700 Dannoharu Oita 870-1192 Japan Elements Strategy Initiative for Catalysts and Batteries Kyoto University 1-30 Goryo-Ohara Nishikyo-ku Kyoto 615-8245 Japan Department of Chemical Systems Engineering Graduate School of Engineering Nagoya University Furo-cho Chikusa-ku Nagoya 464-8601 Japan Synchrotron X-ray Group and Synchrotron X-ray Station at SPring-8 National Institute for Materials Science Kouto Sayo-cho Sayo-gun Hyogo 679-5148 Japan Japan Synchrotron Radiation Research Institute (JASRI) SPring-8 1-1-1 Kouto Sayo-cho Sayo-gun Hyogo 679-5198 Japan Department of Physical Science Graduate School of Science Osaka Prefecture University 1-1 Gakuen-cho Naka-ku Sakai Osaka 599-8531 Japan

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Experimental machine learning of quantum states

arXiv

引用

arXiv 2017年

作者： Gao, Juan Qiao, Lu-Feng Jiao, Zhi-Qiang Ma, Yue-Chi Hu, Cheng-Qiu Ren, Ruo-Jing Yang, Ai-Lin Tang, Hao Yung, Man-Hong Jin, Xian-Min State Key Laboratory of Advanced Optical Communication Systems and Networks Department of Physics and Astronomy Shanghai Jiao Tong University Shanghai200240 China Synergetic Innovation Center of Quantum Information and Quantum Physics University of Science and Technology of China Hefei Anhui230026 China Center for Quantum Information Institute for Interdisciplinary Information Sciences Tsinghua University Beijing100084 China Institute for Quantum Science and Engineering Department of Physics Southern University of Science and Technology Shenzhen518055 China Shenzhen Key Laboratory of Quantum Science and Engineering Shenzhen518055 China

quantum information technologies provide promising applications in communication and compu- tation, while machine learning has become a powerful technique for extracting meaningful structures in 'big data'. A crossover between quantum information and machine learning represents a new in- terdisciplinary area stimulating progresses in both fields. Traditionally, a quantum state is charac- terized by quantum state tomography, which is a resource-consuming process when scaled up. Here we experimentally demonstrate a machine-learning approach to construct a quantum-state classifier for identifying the separability of quantum states. We show that it is possible to experimentally train an artificial neural network to efficiently learn and classify quantum states, without the need of obtaining the full information of the states. We also show how adding a hidden layer of neurons to the neural network can significantly boost the performance of the state classifier. These results shed new light on how classification of quantum states can be achieved with limited resources, and represent a step towards machine-learning-based applications in quantum information processing. Copyright © 2017, The Authors. All rights reserved.

关键词： quantum optics

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Dzyaloshinskii-Moriya Interaction across an Antiferromagnet-Ferromagnet Interface

引用

Physical Review Letters 2017年第2期119卷 027202-027202页

作者： Xin Ma Guoqiang Yu Seyed A. Razavi Stephen S. Sasaki Xiang Li Kai Hao Sarah H. Tolbert Kang L. Wang Xiaoqin Li Department of Physics Center for Quantum systems The University of Texas at Austin Austin Texas 78712 USA Department of Electrical Engineering University of California Los Angeles California 90095 USA Department of Chemistry and Biochemistry University of California Los Angeles California 90095 USA Department of Materials Science and Engineering University of California Los Angeles California 90095 USA Department of Physics University of California Los Angeles California 90095 USA

The antiferromagnet- (AFM-)ferromagnet (FM) interfaces are of central importance in recently developed pure electric or ultrafast control of FM spins, where the underlying mechanisms remain unresolved. Here we report the direct observation of an Dzyaloshinskii-Moriya interaction (DMI) across the AFM-FM interface of IrMn/CoFeB thin films. The interfacial DMI is quantitatively measured from the asymmetric spin-wave dispersion in the FM layer using Brillouin light scattering. The DMI strength is enhanced by a factor of 7 with increasing IrMn layer thickness in the range of 1–7.5 nm. Our findings provide deeper insight into the coupling at the AFM-FM interface and may stimulate new device concepts utilizing chiral spin textures such as magnetic Skyrmions in AFM-FM heterostructures.

关键词： Dzyaloshinskii-Moriya interaction Exchange bias Spin waves Brillouin scattering & spectroscopy

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Non-equilibrium quantum thermodynamics in Coulomb crystals

arXiv

引用

arXiv 2017年

作者： Cosco, F. Borrelli, M. Silvi, P. Maniscalco, S. de Chiara, G. Turku Centre for Quantum Physics Department of Physics and Astronomy University of Turku Turun yliopistoFI-20014 Finland Institute for Complex Quantum Systems Center for Integrated Quantum Science and Technologies Universitat Ulm UlmD-89069 Germany Institute for Theoretical Physics University of Innsbruck InnsbruckA-6020 Austria Center for Quantum Engineering Department of Applied Physics Aalto University School of Science P.O. Box 11000 AaltoFIN-00076 Finland Centre for Theoretical Atomic Molecular and Optical Physics Queen's University Belfast BelfastBT7 1NN United Kingdom

We present an in-depth study of the non-equilibrium statistics of the irreversible work produced during sudden quenches in proximity to the structural linear-zigzag transition of ion Coulomb crystals in 1+1 dimensions. By employing both an analytical approach based on a harmonic expansion and numerical simulations, we show the divergence of the average irreversible work in proximity to the transition. We show that the non-analytic behaviour of the work fluctuations can be characterized in terms of the critical exponents of the quantum Ising chain. Due to the technological advancements in trapped ion experiments, our results can be readily verified. Copyright © 2017, The Authors. All rights reserved.

关键词： Trapped ions

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Magic Angle Spectroscopy

arXiv

引用

arXiv 2018年

作者： Kerelsky, Alexander McGilly, Leo Kennes, Dante M. Xian, Lede Yankowitz, Matthew Chen, Shaowen Watanabe, K. Taniguchi, T. Hone, James Dean, Cory Rubio, Angel Pasupathy, Abhay N. Department of Physics Columbia University New YorkNY10027 United States Dahlem Center for Complex Quantum Systems Fachbereich Physik Freie Universität Berlin Berlin14195 Germany Max Planck Institute for the Structure and Dynamics of Matter Luruper Chaussee 149 Hamburg22761 Germany Department of Applied Physics and Applied Mathematics Columbia University New YorkNY United States National Institute for Materials Science 1-1 Namiki Tsukuba305-0044 Japan Department of Mechanical Engineering Columbia University New YorkNY United States Flatiron Institute 162 Fifth Avenue New YorkNY10010 United States

The electronic properties of heterostructures of atomically-thin van der Waals (vdW) crystals can be modified substantially by Moiré superlattice potentials arising from an interlayer twist between crystals. Moiré-tuning of the band structure has led to the recent discovery of superconductivity and correlated insulating phases in twisted bilayer graphene (TBLG) near the so-called "magic angle" of ∼1.1◦, with a phase diagram reminiscent of high Tc superconductors. However, lack of detailed understanding of the electronic spectrum and the atomic-scale influence of the Moiré pattern has so far precluded a coherent theoretical understanding of the correlated states. Here, we directly map the atomic-scale structural and electronic properties of TBLG near the magic angle using scanning tunneling microscopy and spectroscopy (STM/STS). We observe two distinct van Hove singularities (vHs) in the LDOS which decrease in separation monotonically through 1.1◦ with the bandwidth (t) of each vHs minimized near the magic angle. When doped near half Moiré band filling, the conduction vHs shifts to the Fermi level and an additional correlation-induced gap splits the vHs with a maximum size of 7.5meV. We also find that three-fold (C3) rotational symmetry of the LDOS is broken in doped TBLG with a maximum symmetry breaking observed for states near the Fermi level, suggestive of nematic electronic interactions. The main features of our doping and angle dependent spectroscopy are captured by a tight-binding model with on-site (U) and nearest neighbor Coulomb interactions. We find that the ratio U/t is of order unity, indicating that electron correlations are significant in magic angle TBLG. Rather than a simple maximization of the DOS, superconductivity arises in TBLG at angles where the ratio U/t is largest, suggesting a pairing mechanism based on electron-electron interactions. Copyright © 2018, The Authors. All rights reserved.

关键词： Electronic properties

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NWChem: Past, present, and future

arXiv

引用

arXiv 2020年

作者： Aprà, E. Bylaska, E.J. de Jong, W.A. Govind, N. Kowalski, K. Straatsma, T.P. Valiev, M. van Dam, H.J.J. Alexeev, Y. Anchell, J. Anisimov, V. Aquino, F.W. Atta-Fynn, R. Autschbach, J. Bauman, N.P. Becca, J.C. Bernholdt, D.E. Bhaskaran-Nair, K. Bogatko, S. Borowski, P. Boschen, J. Brabec, J. Bruner, A. Cauët, E. Chen, Y. Chuev, G.N. Cramer, C.J. Daily, J. Deegan, M.J.O. Dunning, T.H. Dupuis, M. Dyall, K.G. Fann, G.I. Fischer, S.A. Fonari, A. Früchtl, H. Gagliardi, L. Garza, J. Gawande, N. Ghosh, S. Glaesemann, K. Götz, A.W. Hammond, J. Helms, V. Hermes, E.D. Hirao, K. Hirata, S. Jacquelin, M. Jensen, L. Johnson, B.G. Jónsson, H. Kendall, R.A. Klemm, M. Kobayashi, R. Konkov, V. Krishnamoorthy, S. Krishnan, M. Lin, Z. Lins, R.D. Littlefield, R.J. Logsdail, A.J. Lopata, K. Ma, W. Marenich, A.V. Martin del Campo, J. Mejia-Rodriguez, D. Moore, J.E. Mullin, J.M. Nakajima, T. Nascimento, D.R. Nichols, J.A. Nichols, P.J. Nieplocha, J. Otero-de-la-Roza, A. Palmer, B. Panyala, A. Pirojsirikul, T. Peng, B. Peverati, R. Pittner, J. Pollack, L. Richard, R.M. Sadayappan, P. Schatz, G.C. Shelton, W.A. Silverstein, D.W. Smith, D.M.A. Soares, T.A. Song, D. Swart, M. Taylor, H.L. Thomas, G.S. Tipparaju, V. Truhlar, D.G. Tsemekhman, K. van Voorhis, T. Vázquez-Mayagoitia, Á. Verma, P. Villa, O. Vishnu, A. Vogiatzis, K.D. Wang, D. Weare, J.H. Williamson, M.J. Windus, T.L. Woliński, K. Wong, A.T. Wu, Q. Yang, C. Yu, Q. Zacharias, M. Zhang, Z. Zhao, Y. Harrison, R.J. Pacific Northwest National Laboratory RichlandWA99352 United States Lawrence Berkeley National Laboratory BerkeleyCA94720 United States National Center for Computational Sciences Oak Ridge National Laboratory Oak RidgeTN37831 United States Brookhaven National Laboratory UptonNY11973 United States Argonne Leadership Computing Facility Argonne National Laboratory ArgonneIL60439 United States Intel Corporation Santa ClaraCA95054 United States QSimulate CambridgeMA02139 United States Department of Physics University of Texas at Arlington ArlingtonTX76019 United States Department of Chemistry University at Buffalo State University of New York BuffaloNY14260 United States Department of Chemistry Pennsylvania State University University ParkPA16802 United States Oak Ridge National Laboratory Oak RidgeTN37831 United States Washington University St. LouisMO63130 United States 4G Clinical WellesleyMA02481 United States Faculty of Chemistry Maria Curie-Sklodowska University in Lublin Lublin20-031 Poland Department of Chemistry Iowa State University AmesIA50011 United States J. Heyrovský Institute of Physical Chemistry Academy of Sciences of the Czech Republic Prague 818223 Czech Republic Department of Chemistry and Physics University of Tennessee at Martin MartinTN38238 United States Université libre de Bruxelles BrusselsB-1050 Belgium Facebook Menlo ParkCA94025 United States Institute of Theoretical and Experimental Biophysics Russian Academy of Science Pushchino Moscow142290 Russia Department of Chemistry Chemical Theory Center Supercomputing Institute University of Minnesota MinneapolisMN55455 United States SKAO Jodrell Bank Observatory MacclesfieldSK11 9DL United Kingdom Department of Chemistry University of Washington SeattleWA98195 United States Dirac Solutions PortlandOR97229 United States Chemistry Division U. S. Naval Research Laboratory WashingtonDC20375 United States School of Chemistry and Biochemis

Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts and for the prediction of atomistic and electronic properties. In this regard, electronic structure packages have played a special role by using first-principle-driven methodologies to model complex chemical and materials processes. Over the last few decades, the rapid development of computing technologies and the tremendous increase in computational power have offered a unique chance to study complex transformations using sophisticated and predictive many-body techniques that describe correlated behavior of electrons in molecular and condensed phase systems at different levels of theory. In enabling these simulations, novel parallel algorithms have been able to take advantage of computational resources to address the polynomial scaling of electronic structure methods. In this paper, we briefly review the NWChem computational chemistry suite, including its history, design principles, parallel tools, current capabilities, outreach and outlook. Copyright © 2020, The Authors. All rights reserved.

关键词： Computational chemistry

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