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Erratum: “Effect of dimensionality on the continuum percolation of overlapping hyperspheres and hypercubes. II. Simulation results and analyses” [J. Chem. Phys. 137, 074106 (2012)]

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The Journal of Chemical Physics 2014年第15期141卷

作者： S. Torquato Y. Jiao 1Department of Chemistry Department of Physics Princeton Center for Theoretical Science and Program in Applied and Computational Mathematics Princeton University Princeton New Jersey 08544 USA 2Princeton Institute for the Science and Technology of Materials Princeton University Princeton New Jersey 08544 USA

In Table I and the caption of Fig. 8 of Ref. 1, the numerical value of the percolation threshold ηc of three-dimensional overlapping spheres as determined via t

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Difficulty in predicting shallow defects with hybrid functionals: Implication of the long-range exchange interaction

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Physical Review B 2013年第3期88卷 035134-035134页

作者： Junhyeok Bang Y. Y. Sun Tesfaye A. Abtew Amit Samanta Peihong Zhang S. B. Zhang Department of Physics Applied Physics and Astronomy Rensselaer Polytechnic Institute Troy New York 12180 USA Department of Physics University at Buffalo State University of New York Buffalo New York 14260 USA Program in Applied and Computational Mathematics Princeton University Princeton New Jersey 08540 USA

We identify an important issue in defect studies using hybrid functionals. When modeling a defect, which is supposedly an isolated system, with a finite-size supercell, the inclusion of a fraction of the Hartree-Fock interaction results in a strong cell-size dependence and an extremely slow convergence of the calculated defect properties, especially for shallow defect. These behaviors may give rise to a number of errors in calculated defect properties, including the deepening of transition level and overstabilization of shallow defects. Numerical results from hybrid functional calculations for a diverse array of systems can be understood within the Hartree-Fock theory of an electron-gas model, indicating that the long-range exchange is the main cause for the errors in the calculated defect properties within hybrid functionals.

关键词： EXCHANGE interactions (Magnetism) HARTREE-Fock approximation ELECTRON gas MATHEMATICAL models FUNCTIONS (mathematics) ERRORS

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AMUSE: Empowering Users for Cost-Aware Offloading with Throughput-Delay Tradeoffs

AMUSE: Empowering Users for Cost-Aware Offloading with Throu...

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IEEE INFOCOM Conference

作者： Youngbin Im Carlee Joe-Wong Sangtae Ha Soumya Sen Ted "Taekyoung" Kwon Mung Chiang School of Computer Science and Engineering Seoul National University Seoul Korea Program in Applied and Computational Mathematics Princeton University Princeton NJ USA Department of Electrical Engineering Princeton University Princeton NJ USA

ISBN: (纸本)9781467359443

Mobile users face a tradeoff between cost, through-put, and delay in making their offloading decisions. To navigate this tradeoff, we propose AMUSE (Adaptive bandwidth Management through USer-Empowerment), a practical, cost-aware WiFi offloading system that takes into account a user's throughput-delay tradeoffs and cellular budget constraint. Based on predicted future usage and WiFi availability, AMUSE decides which applications to offload to what times of the day. To practically enforce the assigned rate of each TCP application, we introduce a receiver-side TCP bandwidth control algorithm that adjusts the rate by controlling the TCP advertisement window from the user side. We implement AMUSE on Windows 7 tablets and evaluate its effectiveness with 3G and WiFi usage data obtained from a trial with 25 mobile users. Our results show that AMUSE improves user utility.

关键词： tradeoffs UNLOADING Wi-Fi third generation rate control

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Efficient linear programming algorithm to generate the densest lattice sphere packings

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Physical Review E 2013年第6期87卷 063303-063303页

作者： Étienne Marcotte Salvatore Torquato Department of Physics Princeton University Princeton New Jersey 08544 USA Department of Chemistry Princeton University Princeton New Jersey 08544 USA Program in Applied and Computational Mathematics Princeton University Princeton New Jersey 08544 USA Princeton Institute of the Science and Technology of Materials Princeton University Princeton New Jersey 08544 USA

Finding the densest sphere packing in d-dimensional Euclidean space Rd is an outstanding fundamental problem with relevance in many fields, including the ground states of molecular systems, colloidal crystal structures, coding theory, discrete geometry, number theory, and biological systems. Numerically generating the densest sphere packings becomes very challenging in high dimensions due to an exponentially increasing number of possible sphere contacts and sphere configurations, even for the restricted problem of finding the densest lattice sphere packings. In this paper we apply the Torquato-Jiao packing algorithm, which is a method based on solving a sequence of linear programs, to robustly reproduce the densest known lattice sphere packings for dimensions 2 through 19. We show that the TJ algorithm is appreciably more efficient at solving these problems than previously published methods. Indeed, in some dimensions, the former procedure can be as much as three orders of magnitude faster at finding the optimal solutions than earlier ones. We also study the suboptimal local density-maxima solutions (inherent structures or “extreme” lattices) to gain insight about the nature of the topography of the “density” landscape.

关键词： LINEAR programming BIOLOGICAL systems COLLOIDAL crystals CODING theory DISCRETE geometry NUMBER theory

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Nearly hyperuniform network models of amorphous silicon

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Physical Review B 2013年第24期87卷 245204-245204页

作者： Miroslav Hejna Paul J. Steinhardt Salvatore Torquato Department of Physics Princeton University Princeton New Jersey 08544 USA Princeton Center for Theoretical Science Princeton University Princeton New Jersey 08544 USA Department of Chemistry Princeton Institute for the Science and Technology of Materials and Program in Applied and Computational Mathematics Princeton University Princeton New Jersey 08544 USA

We introduce the concept of nearly hyperuniform network (NHN) structures as alternatives to the conventional continuous random network (CRN) models for amorphous tetrahedrally coordinated solids, such as amorphous silicon (a-Si). A hyperuniform solid has a structure factor S(k) that approaches zero as the wavenumber k→0. We define a NHN as an amorphous network whose structure factor S(k→0) is smaller than the liquid value at the melting temperature. Using a novel implementation of the Stillinger-Weber potential for the interatomic interactions, we show that the energy landscape for a spectrum of NHNs includes a sequence of local minima with an increasing degree of hyperuniformity [smaller S(k→0)] that is significantly below the frozen-liquid value and that correlates with other measurable features in S(k) at intermediate and large k and with the width of the electronic band gap.

关键词： SPECTRUM analysis AMORPHOUS silicon WAVENUMBER INTERATOMIC angles ELECTRONIC band structure

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Author Correction: Study of 300,486 individuals identifies 148 independent genetic loci influencing general cognitive function

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Nature communications 2019年第1期10卷 2068页

作者： Gail Davies Max Lam Sarah E Harris Joey W Trampush Michelle Luciano W David Hill Saskia P Hagenaars Stuart J Ritchie Riccardo E Marioni Chloe Fawns-Ritchie David C M Liewald Judith A Okely Ari V Ahola-Olli Catriona L K Barnes Lars Bertram Joshua C Bis Katherine E Burdick Andrea Christoforou Pamela DeRosse Srdjan Djurovic Thomas Espeseth Stella Giakoumaki Sudheer Giddaluru Daniel E Gustavson Caroline Hayward Edith Hofer M Arfan Ikram Robert Karlsson Emma Knowles Jari Lahti Markus Leber Shuo Li Karen A Mather Ingrid Melle Derek Morris Christopher Oldmeadow Teemu Palviainen Antony Payton Raha Pazoki Katja Petrovic Chandra A Reynolds Muralidharan Sargurupremraj Markus Scholz Jennifer A Smith Albert V Smith Natalie Terzikhan Anbupalam Thalamuthu Stella Trompet Sven J van der Lee Erin B Ware B Gwen Windham Margaret J Wright Jingyun Yang Jin Yu David Ames Najaf Amin Philippe Amouyel Ole A Andreassen Nicola J Armstrong Amelia A Assareh John R Attia Deborah Attix Dimitrios Avramopoulos David A Bennett Anne C Böhmer Patricia A Boyle Henry Brodaty Harry Campbell Tyrone D Cannon Elizabeth T Cirulli Eliza Congdon Emily Drabant Conley Janie Corley Simon R Cox Anders M Dale Abbas Dehghan Danielle Dick Dwight Dickinson Johan G Eriksson Evangelos Evangelou Jessica D Faul Ian Ford Nelson A Freimer He Gao Ina Giegling Nathan A Gillespie Scott D Gordon Rebecca F Gottesman Michael E Griswold Vilmundur Gudnason Tamara B Harris Annette M Hartmann Alex Hatzimanolis Gerardo Heiss Elizabeth G Holliday Peter K Joshi Mika Kähönen Sharon L R Kardia Ida Karlsson Luca Kleineidam David S Knopman Nicole A Kochan Bettina Konte John B Kwok Stephanie Le Hellard Teresa Lee Terho Lehtimäki Shu-Chen Li Christina M Lill Tian Liu Marisa Koini Edythe London Will T Longstreth Oscar L Lopez Anu Loukola Tobias Luck Astri J Lundervold Anders Lundquist Leo-Pekka Lyytikäinen Nicholas G Martin Grant W Montgomery Alison D Murray Anna C Need Raymond Noordam Lars Nyberg William Ollier Goran Papenberg Alison Pattie Ozren Polasek Russell A Poldrack Bruce M Psaty Sim Centre for Cognitive Ageing and Cognitive Epidemiology Department of Psychology School of Philosophy Psychology and Language Sciences The University of Edinburgh Edinburgh EH8 9JZ UK. Institute of Mental Health Singapore 539747 Singapore. Medical Genetics Section Centre for Genomic & Experimental Medicine MRC Institute of Genetics & Molecular Medicine University of Edinburgh Western General Hospital Edinburgh EH4 2XU UK. BrainWorkup LLC Los Angeles 90033 CA USA. Department of Psychiatry and Behavioral Sciences Keck School of Medicine University of Southern California Los Angeles 90033 CA USA. Social Genetic and Developmental Psychiatry Centre Institute of Psychiatry Psychology & Neuroscience King's College London De Crespigny Park Denmark Hill London SE5 8AF UK. Research Centre of Applied and Preventive Cardiovascular Medicine University of Turku Turku 20520 Finland. Department of Internal Medicine Satakunta Central Hospital Pori 28100 Finland. Centre for Global Health Research Usher Institute of Population Health Sciences and Informatics University of Edinburgh Teviot Place Edinburgh EH8 9AG Scotland. Max Planck Institute for Molecular Genetics Berlin 14195 Germany. Cardiovascular Health Research Unit Department of Medicine University of Washington Seattle 98101 Washington USA. Department of Psychiatry Icahn School of Medicine at Mount Sinai New York 10029 NY USA. Mental Illness Research Education and Clinical Center (VISN 3) James J. Peters VA Medical Center Bronx 10468 NY USA. Department of Psychiatry Brigham and Women's Hospital Harvard Medical School Boston 02115 MA USA. NORMENT K.G. Jebsen Centre for Psychosis Research Department of Clinical Science University of Bergen Bergen 5021 Norway. Dr. Einar Martens Research Group for Biological Psychiatry Center for Medical Genetics and Molecular Medicine Haukeland University Hospital Bergen 5020 Norway. Center for Psychiatric Neuroscience Feinstein Institute for Medical Resea

Christina M. Lill, who contributed to analysis of data, was inadvertently omitted from the author list in the originally published version of this article. This has now been corrected in both the PDF and HTML versions...

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Designer spin systems via inverse statistical mechanics. II. Ground-state enumeration and classification

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Physical Review B 2013年第18期88卷 184432-184432页

作者： Étienne Marcotte Robert A. DiStasio, Jr. Frank H. Stillinger Salvatore Torquato Department of Physics Princeton University Princeton New Jersey 08544 USA Department of Chemistry Princeton University Princeton New Jersey 08544 USA Princeton Institute for the Science and Technology of Materials Princeton University Princeton New Jersey 08544 USA Program in Applied and Computational Mathematics Princeton University Princeton New Jersey 08544 USA

In the first paper of this series [DiStasio, Jr., Marcotte, Car, Stillinger, and Torquato, Phys. Rev. B 88, 134104 (2013)], we applied inverse statistical-mechanical techniques to study the extent to which targeted spin configurations on the square lattice can be ground states of finite-ranged radial spin-spin interactions. In this sequel, we enumerate all of the spin configurations within a unit cell on the one-dimensional integer lattice and the two-dimensional square lattice up to some modest size under periodic boundary conditions. We then classify these spin configurations into those that can or cannot be unique classical ground states of the aforementioned radial pair spin interactions and found the relative occurrences of these ground-state solution classes for different system sizes. As a result, we also determined the minimal radial extent of the spin-spin interaction potentials required to stabilize those configurations whose ground states are either unique or degenerate (i.e., those sharing the same radial spin-spin correlation function). This enumeration study has established that unique ground states are not limited to simple target configurations. However, we also found that many simple target spin configurations cannot be unique ground states.

关键词： SPIN-lattice relaxation ONE-dimensional conductors SPIN-spin interactions GROUND state (Quantum mechanics) PRODUCT attributes

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Designer spin systems via inverse statistical mechanics

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Physical Review B 2013年第13期88卷 134104-134104页

作者： Robert A. DiStasio, Jr. Étienne Marcotte Roberto Car Frank H. Stillinger Salvatore Torquato Department of Chemistry Princeton University Princeton New Jersey 08544 USA Department of Physics Princeton University Princeton New Jersey 08544 USA Princeton Institute for the Science and Technology of Materials Princeton University Princeton New Jersey 08544 USA Program in Applied and Computational Mathematics Princeton University Princeton New Jersey 08544 USA

In this work, we extend recent inverse statistical-mechanical methods developed for many-particle systems to the case of spin systems. For simplicity, we focus in this initial study on the two-state Ising model with radial spin-spin interactions of finite range (i.e., extending beyond nearest-neighbor sites) on the square lattice under periodic boundary conditions. Our interest herein is to find the optimal set of shortest-range pair interactions within this family of Hamiltonians, whose corresponding ground state is a targeted spin configuration such that the difference in energies between the energetically closest competitor and the target is maximized. For an exhaustive list of competitors, this optimization problem is solved exactly using linear programming. The possible outcomes for a given target configuration can be organized into the following three solution classes: unique (nondegenerate) ground state (class I), degenerate ground states (class II), and solutions not contained in the previous two classes (class III). We have chosen to study a general family of striped-phase spin configurations comprised of alternating parallel bands of up and down spins of varying thicknesses and a general family of rectangular block checkerboard spin configurations with variable block size, which is a generalization of the classic antiferromagnetic Ising model. Our findings demonstrate that the structurally anisotropic striped phases, in which the thicknesses of up- and down-spin bands are equal, are unique ground states for isotropic short-ranged interactions. By contrast, virtually all of the block checkerboard targets are either degenerate or fall within class III solutions. The degenerate class II spin configurations are identified up to a certain block size. We also consider other target spin configurations with different degrees of global symmetries and order. Our investigation reveals that the solution class to which a target belongs depends sensitively on the nature

关键词： INVERSE functions LATTICE dynamics STRUCTURAL optimization ANTIFERROMAGNETIC materials GROUND state (Quantum mechanics) ANISOTROPIC crystals

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11th German Conference on Chemoinformatics (GCC 2015) Abstracts

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JOURNAL OF CHEMINFORMATICS 2016年第SUPPL 1期8卷 1-27页

作者： [Anonymous] GDCh-CIC Division Associated Board Member Beilstein-Institut zur Förderung der Chemischen Wissenschaften Trakehner Str. 7-9 60487 Frankfurt Germany. ufechner@beilstein-institut.de. Division Medicinal Chemistry Amsterdam Institute for Molecules Medicines and Systems (AIMMS) VU University Amsterdam The Netherlands. Centre for Bioinformatics Uni Hamburg Bundesstr. 43 20146 Hamburg Germany. Sanofi-Aventis Deutschland GmbH 65926 Frankfurt am Main Germany. stefan.guessregen@***. Sanofi-Aventis Deutschland GmbH 65926 Frankfurt am Main Germany. GlaxoSmithKline Stevenage SG1 2NY UK. nicola.j.richmond@***. Discngine Paris 75011 France. Organisch-Chemisches Institut Westfälische Wilhelms-Universität Münster Germany. marwin.segler@wwu.de. Organisch-Chemisches Institut Westfälische Wilhelms-Universität Münster Germany. Bundeskriminalamt Wiesbaden Central Analytics II 65173 Wiesbaden Germany. Department of Chemistry and Biochemistry University of California Santa Barbara CA 93111 USA. shea@chem.ucsb.edu. Department of Chemistry and Biochemistry University of California Santa Barbara CA 93111 USA. Chemistry Department Ludwig-Maximilians-Universität München Butenandtstr. 7 81377 Munich Germany. Inorganic Chemistry and Center for Nanointegration University of Duisburg-Essen Essen Germany. CAM-D Technologies Essen Germany. Institute for Bioinformatics and Chemoinformatics Westphalian University of Applied Sciences Recklinghausen Germany. Institute for Bioinformatics and Chemoinformatics Westphalian University of Applied Sciences Recklinghausen Germany. achim.zielesny@w-hs.de. Leiden University Leiden Netherlands. j.fraaije@chem.leidenuniv.nl. Culgi BV Berlin Germany. Physikalische Chemie III TU Dortmund 44227 Dortmund Germany. stefan.kast@tu-dortmund.de. Centre for Molecular Informatics Department of Chemistry University of Cambridge Lensfield Road Cambridge CB2 1EW United Kingdom. kcb27@cam.ac.uk. Centre for Molecular Informatics Department of Chemistry

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Jammed lattice sphere packings

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Physical Review E 2013年第6期88卷 062151-062151页

作者： Yoav Kallus Étienne Marcotte Salvatore Torquato Princeton Center for Theoretical Science Princeton University Princeton New Jersey 08544 USA Department of Physics Princeton University Princeton New Jersey 08544 USA Department of Chemistry Princeton University Princeton New Jersey 08544 USA Program in Applied and Computational Mathematics Princeton University Princeton New Jersey 08544 USA Princeton Institute of the Science and Technology of Materials Princeton University Princeton New Jersey 08544 USA

We generate and study an ensemble of isostatic jammed hard-sphere lattices. These lattices are obtained by compression of a periodic system with an adaptive unit cell containing a single sphere until the point of mechanical stability. We present detailed numerical data about the densities, pair correlations, force distributions, and structure factors of such lattices. We show that this model retains many of the crucial structural features of the classical hard-sphere model and propose it as a model for the jamming and glass transitions that enables exploration of much higher dimensions than are usually accessible.

关键词： LATTICE theory SPHERE packings ISOSTATIC pressing STABILITY (Mechanics) MATHEMATICAL models GLASS transitions

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