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Variational Benchmarks for Quantum Many-Body Problems

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arXiv 2023年

作者： Wu, Dian Rossi, Riccardo Vicentini, Filippo Astrakhantsev, Nikita Becca, Federico Cao, Xiaodong Carrasquilla, Juan Ferrari, Francesco Georges, Antoine Hibat-Allah, Mohamed Imada, Masatoshi Läuchli, Andreas M. Mazzola, Guglielmo Mezzacapo, Antonio Millis, Andrew Moreno, Javier Robledo Neupert, Titus Nomura, Yusuke Nys, Jannes Parcollet, Olivier Pohle, Rico Romero, Imelda Schmid, Michael Silvester, J. Maxwell Sorella, Sandro Tocchio, Luca F. Wang, Lei White, Steven R. Wietek, Alexander Yang, Qi Yang, Yiqi Zhang, Shiwei Carleo, Giuseppe LausanneCH-1015 Switzerland LausanneCH-1015 Switzerland ParisF-75005 France CPHT CNRS École Polytechnique Institut Polytechnique de Paris PalaiseauF-91128 France Collège de France Université PSL ParisF-75005 France Department of Physics University of Zurich ZurichCH-8057 Switzerland Dipartimento di Fisica Università di Trieste TriesteI-34151 Italy Center for Computational Quantum Physics Flatiron Institute New YorkNY10010 United States Vector Institute MaRS Centre TorontoONM5G 1M1 Canada Institute for Theoretical Physics ETH Zürich ZurichCH-8093 Switzerland Institut für Theoretische Physik Goethe-Universität Frankfurt am Main60438 Germany Department of Quantum Matter Physics Université de Genève GenevaCH-1211 Switzerland Perimeter Institute for Theoretical Physics WaterlooONN2L 2Y5 Canada Department of Physics and Astronomy University of Waterloo WaterlooONN2L 3G1 Canada Department of Applied Mathematics University of Waterloo WaterlooONN2L 3G1 Canada Toyota Physical and Chemical Research Institute Aichi Nagakute480-1192 Japan Waseda Research Institute for Science and Engineering Waseda University Shinjuku-ku Tokyo169-8555 Japan Physics Division Sophia University Chiyoda-ku Tokyo102-8554 Japan Department of Applied Physics University of Tokyo Bunkyo-ku Tokyo113-8656 Japan Laboratory for Theoretical and Computational Physics Paul Scherrer Institute VilligenCH-5232 Switzerland Institute for Computational Science University of Zurich ZurichCH-8057 Switzerland IBM Quantum T. J. Watson Research Center Yorktown HeightsNY10598 United States Department of Physics Columbia University New YorkNY10027 United States Center for Quantum Phenomena Department of Physics New York University New YorkNY10003 United States Department of Applied Physics and Physico-Informatics Keio University Kohoku-ku Yokohama223-8522 Japan Institute for Materials Research Tohoku University Aoba-ku Sendai980-8577 Japan Université Pa

The continued development of computational approaches to many-body ground-state problems in physics and chemistry calls for a consistent way to assess its overall progress. In this work, we introduce a metric of variational accuracy, the V-score, obtained from the variational energy and its variance. We provide an extensive curated dataset of variational calculations of many-body quantum systems, identifying cases where state-of-the-art numerical approaches show limited accuracy, and future algorithms or computational platforms, such as quantum computing, could provide improved accuracy. The V-score can be used as a metric to assess the progress of quantum variational methods toward a quantum advantage for ground-state problems, especially in regimes where classical verifiability is impossible. Copyright © 2023, The Authors. All rights reserved.

关键词： Ground state

Facile Fabrication of Conductive Paper-based materials from Tunicate Cellulose Nanocrystals and Polydopamine-decorated Graphene Oxide

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Paper And Biomaterials 2018年第4期3卷 19-25页

作者： XiaoZhou Ma YaoYao Chen Peter R. Chang Jin Huang School of Chemistry and Chemical Engineering Joint International Research Laboratory of Bio-mass-Based Macromolecular Chemistry and Materials Southwest University Chongqing 400715 China School of Chemistry Chemical Engineering and Life Sciences Wuhan University of Technology Wuhan Hubei Province 430070 China Bioproducts and Bioprocesses National Science Program Agriculture and Agri-Food Canada 107 Science Place Saskatoon SK S7N 0X2 Canada

Conductive papers made from graphene and its derivatives are important for the development of electronic devices; however, elastomer-based matrices usually make it difficult for the conductive sheets to form continuous conductive networks. In this work, we used tunicate-derived cellulose nanocrystals （TCNC） instead of traditional elastomers as the matrix for polydopamine （PDA）-coated and reduced graphene oxide （GO） to prepare conductive paper, which, at a low concentration, were better for the formation of conductive networks from conductive sheets. It was found that the Young’s modulus of the conductive paper produced via this strategy reached as high as 7 GPa. Meanwhile, owing to the partial reduction of GO during the polymerization of dopamine, the conductivity of the conductive paper reached as high as 1.3×10-5 S/cm when the PDA-coated GO content was 1 wt%, which was much higher than the conductivity of pure GO （-4.60×10-8 S/cm）. This work provides a new strategy for preparing environmentally friendly conductive papers with good mechanical properties and low conductive fller content, which may be used to produce high-performance, low-cost electronic devices.

关键词： conductive paper tunicate cellulose nanocrystal graphene oxide polydopamine coating casting paper

Coordination corrected ab initio formation enthalpies

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arXiv 2018年

作者： Friedrich, Rico Usanmaz, Demet Oses, Corey Supka, Andrew Fornari, Marco Nardelli, Marco Buongiorno Toher, Cormac Curtarolo, Stefano Department of Mechanical Engineering and Materials Science Duke University DurhamNC27708 United States Center for Materials Genomics Duke University DurhamNC27708 United States Department of Physics and Science of Advanced Materials Program Central Michigan University Mount PleasantMI48859 United States Department of Physics Department of Chemistry University of North Texas DentonTX76203 United States Materials Science Electrical Engineering Physics and Chemistry Duke University DurhamNC27708 United States Fritz-Haber-Institut der Max-Planck-Gesellschaft Berlin-Dahlem14195 Germany

The correct calculation of formation enthalpy is one of the enablers of ab-initio computational materials design. For several classes of systems (e.g. oxides) standard density functional theory produces incorrect values. Here we propose the "Coordination Corrected Enthalpies" method (CCE), based on the number of nearest neighbor cation-anion bonds, and also capable of correcting relative stability of polymorphs. CCE uses calculations employing the Perdew, Burke and Ernzerhof (PBE), Local Density Approximation (LDA) and Strongly Constrained and Appropriately Normed (SCAN) exchange correlation functionals, in conjunction with a quasiharmonic Debye model to treat zero-point vibrational and thermal effects. The benchmark, performed on binary and ternary oxides (halides), shows very accurate room temperature results for all functionals, with the smallest mean absolute error of 27 (24) meV/atom obtained with SCAN. The zero-point vibrational and thermal contributions to the formation enthalpies are small and with different signs — largely cancelling each other. Copyright © 2018, The Authors. All rights reserved.

关键词： Local density approximation

Mineral Detection of Neutrinos and Dark Matter. A Whitepaper

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arXiv 2023年

作者： Baum, Sebastian Stengel, Patrick Abe, Natsue Acevedo, Javier F. Araujo, Gabriela R. Asahara, Yoshihiro Avignone, Frank Balogh, Levente Baudis, Laura Boukhtouchen, Yilda Bramante, Joseph Breur, Pieter Alexander Caccianiga, Lorenzo Capozzi, Francesco Collar, Juan I. Ebadi, Reza Edwards, Thomas Eitel, Klaus Elykov, Alexey Ewing, Rodney C. Freese, Katherine Fung, Audrey Galelli, Claudio Glasmacher, Ulrich A. Gleason, Arianna Hasebe, Noriko Hirose, Shigenobu Horiuchi, Shunsaku Hoshino, Yasushi Huber, Patrick Ido, Yuki Igami, Yohei Ishikawa, Norito Itow, Yoshitaka Kamiyama, Takashi Kato, Takenori Kavanagh, Bradley J. Kawamura, Yoji Kazama, Shingo Kenney, Christopher J. Kilminster, Ben Kouketsu, Yui Kozaka, Yukiko Kurinsky, Noah A. Leybourne, Matthew Lucas, Thalles McDonough, William F. Marshall, Mason C. Mateos, Jose Maria Mathur, Anubhav Michibayashi, Katsuyoshi Mkhonto, Sharlotte Murase, Kohta Naka, Tatsuhiro Oguni, Kenji Rajendran, Surjeet Sakane, Hitoshi Sala, Paola Scholberg, Kate Semenec, Ingrida Shiraishi, Takuya Spitz, Joshua Sun, Kai Suzuki, Katsuhiko Tanin, Erwin H. Vincent, Aaron Vladimirov, Nikita Walsworth, Ronald L. Watanabe, Hiroko Stanford Institute for Theoretical Physics Department of Physics Stanford University StanfordCA94305 United States Istituto Nazionale di Fisica Nucleare Sezione di Ferrara via Giuseppe Saragat 1 FerraraI-44122 Italy Kanagawa Yokohama236-0001 Japan SLAC National Accelerator Laboratory Stanford University 2575 Sand Hill Road Menlo ParkCA94025 United States Department of Physics University of Zurich Winterthurerstrasse 190 ZurichCH-8057 Switzerland Department of Earth and Environmental Sciences Graduate School of Environmental Studies Nagoya University Furo-cho Chikusa-ku Nagoya464-8601 Japan Department of Physics and Astronomy University of South Carolina ColumbiaSC29208 United States Mechanical and Materials Engineering Queen’s University 130 Stuart Street KingstonONK7L 2V9 Canada Department of Physics Engineering Physics and Astronomy Queen’s University 64 Bader Lane KingstonONK7L 2S8 Canada Perimeter Institute for Theoretical Physics WaterlooONN2J 2W9 Canada Istituto Nazionale di Fisica Nucleare Sezione di Milano Via Celoria 16 Milan Italy Dipartimento di Scienze Fisiche e Chimiche Università degli Studi dell’Aquila L’Aquila67100 Italy Department of Physics University of Chicago ChicagoIL60637 United States Department of Physics University of Maryland College ParkMD20742 United States Quantum Technology Center University of Maryland College ParkMD20742 United States The William H. Miller III Department of Physics and Astronomy The Johns Hopkins University BaltimoreMD21218 United States Institute for Astroparticle Physics Karlsruhe Institute of Technology Karlsruhe76021 Germany Earth and Planetary Sciences Stanford University StanfordCA94305-2115 United States Texas Center for Cosmology and Astroparticle Physics Weinberg Institute for Theoretical Physics Department of Physics The University of Texas at Austin AustinTX78712 United States The Oskar Klein Centre Department of Physics Stockholm University AlbaNova

Minerals are solid state nuclear track detectors – nuclear recoils in a mineral leave latent damage to the crystal structure. Depending on the mineral and its temperature, the damage features are retained in the material from minutes (in low-melting point materials such as salts at a few hundred ◦C) to timescales much larger than the 4.5 Gyr-age of the Solar System (in refractory materials at room temperature). The damage features from the O(50) MeV fission fragments left by spontaneous fission of 238U and other heavy unstable isotopes have long been used for fission track dating of geological samples. Laboratory studies have demonstrated the readout of defects caused by nuclear recoils with energies as small as O(1) keV. This whitepaper discusses a wide range of possible applications of minerals as detectors for ER O(1) keV nuclear recoils: Using natural minerals, one could use the damage features accumulated over O(10) Myr–O(1) Gyr to measure astrophysical neutrino fluxes (from the Sun, supernovae, or cosmic rays interacting with the atmosphere) as well as search for Dark Matter. Using signals accumulated over months to few-years timescales in laboratory-manufactured minerals, one could measure reactor neutrinos or use them as Dark Matter detectors, potentially with directional sensitivity. Research groups in Europe, Asia, and America have started developing microscopy techniques to read out the O(1)–O(100) nm damage features in crystals left by O(0.1)–O(100) keV nuclear recoils. We report on the status and plans of these programs. The research program towards the realization of such detectors is highly interdisciplinary, combining geoscience, material science, applied and fundamental physics with techniques from quantum information and Artificial Intelligence. Copyright © 2023, The Authors. All rights reserved.

关键词： Minerals

Redox Flow Batteries: Phenothiazine‐Based Organic Catholyte for High‐Capacity and Long‐Life Aqueous Redox Flow Batteries (Adv. Mater. 24/2019)

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Advanced materials 2019年第24期31卷

作者： Changkun Zhang Zhihui Niu Sangshan Peng Yu Ding Leyuan Zhang Xuelin Guo Yu Zhao Guihua Yu Materials Science and Engineering Program and Department of Mechanical Engineering The University of Texas at Austin Austin TX 78712 USA Institute of Functional Nano & Soft Materials Jiangsu Key Laboratory for Carbon‐Based Functional Materials & Devices Collaborative Innovation Centre of Suzhou Nano Science and Technology Joint International Research Laboratory of Carbon‐Based Functional Materials and Devices Soochow University 199 Renai Road Suzhou Industrial Park Suzhou Jiangsu 215123 China

Carrier dynamics in SnS2 single crystals and vertical nanostructures: role of edges

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Carrier dynamics in SnS2 single crystals and vertical nanost...

International Conference on Infrared, Millinmeter, and Terahertz Waves

作者： Kateryna Kushnir Erin Morissette Binod Giri Curtis W. Doiron Ronald L. Grimm Pratap M. Rao Lyubov V. Titova Department of Physics Worcester Polytechnic Institute Worcester MA USA Materials Science and Engineering Graduate Program Worcester Polytechnic Institute Worcester MA USA Department of Chemistry and Biochemistry Worcester Polytechnic Institute Worcester MA USA

SnS_2 is a member of the van der Waals 2D layered materials family. Its moderate bandgap, environmental stability and high carrier mobility makes it attractive for solar energy conversion application. We explore how nanostructuring SnS2 in the form of vertically-aligned nanoflakes to increase the surface area impacts the lifetime and microscopic conductivity of photoinjected carriers compared to the bulk SnS2. Increased surface area and the presence of edges is beneficial to the efficiency of SnS2 photoanode performance but it comes at a cost of increased carrier trapping at surface and edge states.

关键词： Scattering Photoconductivity Crystals Photonic band gap Nanoscale devices Probes

Direct Imaging Discovery and Dynamical Mass of a Substellar Companion Orbiting an Accelerating Hyades Sun-like Star with SCExAO/CHARIS

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arXiv 2022年

作者： Kuzuhara, Masayuki Currie, Thayne Takarada, Takuya Brandt, Timothy D. Sato, Bun'ei Uyama, Taichi Janson, Markus Chilcote, Jeffrey Tobin, Taylor Lawson, Kellen Hori, Yasunori Guyon, Olivier Groff, Tyler D. Lozi, Julien Vievard, Sebastien Sahoo, Ananya Deo, Vincent Jovanovic, Nemanja Ahn, Kyohoon Martinache, Frantz Skaf, Nour Akiyama, Eiji Norris, Barnaby R. Bonnefoy, Mickaël Helminiak, Krzysztof G. Kudo, Tomoyuki McElwain, Michael W. Samland, Matthias Wagner, Kevin Wisniewski, John Knapp, Gillian R. Kwon, Jungmi Nishikawa, Jun Serabyn, Eugene Hayashi, Masahiko Tamura, Motohide Astrobiology Center of NINS 2-21-1 Osawa Mitaka Tokyo181-8588 Japan National Astronomical Observatory of Japan 2-21-2 Osawa Mitaka Tokyo181-8588 Japan Subaru Telescope National Astronomical Observatory of Japan 650 North A'ohōkū Place HiloHI96720 United States NASA-Ames Research Center Moffett Blvd. Moffett Field CA United States Eureka Scientific 2452 Delmer Street Suite 100 OaklandCA United States Department of Physics University of California Santa Barbara Santa BarbaraCA United States Department of Earth and Planetary Sciences School of Science Tokyo Institute of Technology 2-12-1 Ookayama Meguro-ku Tokyo152-8551 Japan Infrared Processing and Analysis Center California Institute of Technology PasadenaCA91125 United States Department of Astronomy Stockholm University Stockholm Sweden Department of Physics University of Notre Dame Notre DameIN United States Homer S Dodge Department of Physics and Astronomy University of Oklahoma NormanOK United States Department of Astronomical Science The Graduate University for Advanced Studies SOKENDAI 2-21-1 Osawa Mitaka Tokyo181-8588 Japan Steward Observatory The University of Arizona TucsonAZ85721 United States College of Optical Sciences University of Arizona TucsonAZ85721 United States NASA-Goddard Space Flight Center GreenbeltMD United States Department of Astronomy California Institute of Technology 1200 E. California Blvd. PasadenaCA91125 United States Université Côte d'Azur Observatoire de la Côte d'Azur CNRS Laboratoire Lagrange France LESIA Observatoire de Paris Univ. PSL CNRS Sorbonne Univ. Univ. de Paris 5 pl. Jules Janssen Meudon92195 France Division of Fundamental Education and Liberal Arts Department of Engineering Niigata Institute of Technology 1719 Fujihashi Niigata Kashiwazaki945-1195 Japan Sydney Institute for Astronomy School of Physics University of Sydney SydneyNSW Australia Institut de Planétologie et d'Astrophysique de Grenoble CNRS IPAG Franc

We present the direct-imaging discovery of a substellar companion in orbit around a Sun-like star member of the Hyades open cluster. So far, no other substellar companions have been unambiguously confirmed via direct imaging around main-sequence stars in Hyades. The star HIP 21152 is an accelerating star as identified by the astrometry from the Gaia and Hipparcos satellites. We have detected the companion, HIP 21152 B, in multi-epoch using the high-contrast imaging from SCExAO/CHARIS and Keck/NIRC2. We have also obtained the stellar radial-velocity data from the Okayama 188cm telescope. The CHARIS spectroscopy reveals that HIP 21152 B's spectrum is consistent with the L/T transition, best fit by an early T dwarf. Our orbit modeling determines the semi-major axis and the dynamical mass of HIP 21152 B to be (Equation presented) au and (Equation presented) MJup, respectively. The mass ratio of HIP 21152 B relative to its host is ≈2%, near the planet/brown dwarf boundary suggested from recent surveys. Mass estimates inferred from luminosity evolution models are slightly higher (33-42 MJup). With a dynamical mass and a well-constrained age due to the system's Hyades membership, HIP 21152 B will become a critical benchmark in understanding the formation, evolution, and atmosphere of a substellar object as a function of mass and age. Our discovery is yet another key proof-of-concept for using precision astrometry to select direct imaging targets. Copyright © 2022, The Authors. All rights reserved.

关键词： Stars

EBSD Investigation on Effect of Cooling Rate on Microstructure and Transformation Textures of High Strength Hot-rolled Steel Plates

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Journal of Iron and Steel Research International 2016年第3期23卷 261-269页

作者： Nancy M.LOPEZ GRANADOS Armando SALINAS RODRIGUEZ Department of Metallurgical Engineering and Materials Science Center of Research and Advanced StudiesCINVESTAV-Unidad Saltillo

The effect of cooling rate on the microstructure and transformation textures of high strength hot-rolled steels was *** treated samples subjected to different cooling conditions were characterized by optical and scanning electron microscopes using orientation imaging microscopy（OIM）.The experimental results demonstrate that there is a significant effect of cooling rate on microstructures and textures resulting from phase *** cooling rates lead to the appearance of the cube（001）[010],rotated cube（001）[110]/（001）[110],Goss（110）[001]and rotated Goss（110）[110]*** contrast,textures developed at rapid cooling rates are preferably of Cu（112）[111],Br（110）[112],transformed Cu（113）[110]and transformed Br（332）[113]/（112）[131].These texture changes are attributed to the selective character of the phase *** OIM technique was used to have a better understanding of the formation of phases and their relationship between microstructure and processing *** volume fraction of micro-constituents resulting from phase transformation such as bainite,martensite and different types of ferrite,can be measured satisfactorily by this technique correlating image quality of EBSD patterns to specific phases.

关键词： orientation imaging microscopy texture phase transformation microstructure steel

Pyrolysis: An effective technique for degradation of COVID-19 medical wastes

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Chemosphere 2021年 275卷 130092页

作者： Selvakumar Dharmaraj Veeramuthu Ashokkumar Rajesh Pandiyan Heli Siti Halimatul Munawaroh Kit Wayne Chew Wei-Hsin Chen Chawalit Ngamcharussrivichai (Deemed to be University) Chennai 603112 Tamil Nadu India. Center of Excellence in Catalysis for Bioenergy and Renewable Chemicals (CBRC) Faculty of Science Chulalongkorn University Bangkok 10330 Thailand. Electronic address: rvashok2008@***. Department of Biochemistry Karpagam Academy of Higher Education (formerly Karpagam University) Pollachi Main Road Eachanari Post Coimbatore Tamil Nadu India. Chemistry Study Program Department of Chemistry Education Faculty of Mathematics and Science Education Universitas Pendidikan Indonesia Jl. Dr. Setiabudhi 229 Bandung 40154 Indonesia. School of Energy and Chemical Engineering Xiamen University Malaysia Jalan Sunsuria Bandar Sunsuria 43900 Sepang Selangor Malaysia College of Chemistry and Chemical Engineering Xiamen University Xiamen 361005 Fujian China. Department of Aeronautics and Astronautics National Cheng Kung University Tainan 701 Taiwan Research Center for Smart Sustainable Circular Economy Tunghai University Taichung 407 Taiwan Department of Mechanical Engineering National Chin-Yi University of Technology Taichung 411 Taiwan. Center of Excellence in Catalysis for Bioenergy and Renewable Chemicals (CBRC) Faculty of Science Chulalongkorn University Bangkok 10330 Thailand Center of Excellence on Petrochemical and Materials Technology (PETROMAT) Chulalongkorn University Pathumwan Bangkok 10330 Thailand. Electronic address: Chawalit.Ng@chula.ac.th.

COVID-19 has led to the enormous rise of medical wastes throughout the world, and these have mainly been generated from hospitals, clinics, and other healthcare establishments. This creates an additional challenge in medical waste management, particularly in developing countries. Improper managing of medical waste may have serious public health issues and a significant impact on the environment. There are currently three disinfection technologies, namely incineration, chemical and physical processes, that are available to treat COVID-19 medical waste (CMW). This study focuses on thermochemical process, particularly pyrolysis process to treat the medical waste. Pyrolysis is a process that utilizes the thermal instability of organic components in medical waste to convert them into valuable products. Besides, the technique is environmentally friendly, more efficient and cost-effective, requires less landfill capacity, and causes lower pollution. The current pandemic situation generates a large amount of plastic medical wastes, which mainly consists of polyethylene, polypropylene, polystyrene, polyethylene terephthalate, and nylon. These plastic wastes can be converted into valuable energy products like oil, gas and char through pyrolysis process. This review provides detailed information about CMW handling, treatment, valuable product generation, and proper discharge into the open environment.

关键词： COVID-19 medical waste Disinfection techniques Energy conversion Medical waste management Pyrolysis