2014 Blue Waters Update
Total Page:16
File Type:pdf, Size:1020Kb
Load more
Recommended publications
-
John Allen Paulos Curriculum Vitae – 2016
(Note: This C.V. was originally compiled to conform to a University form, which, like most such institutional templates, is repetitive, clunky, and a little lacking in narrative verve. On the other hand, it is a C.V. and not an autobiography. (For that see my new book - Nov., 2015 – A Numerate Life.) More about me is available on my website at www.math.temple.edu/paulos) John Allen Paulos Curriculum Vitae – 2016 Education, Academic Position: Education: Public Schools, Milwaukee; B.S., University of Wisconsin, Madison, 1967; M.S., University of Washington, 1968; U.S. Peace Corps, 1970; Ph. D. in mathematics, University of Wisconsin, Madison, 1974. Doctoral Dissertation: "Delta Closed Logics and the Interpolation Property"; 1974; Professor K. Jon Barwise. Positions Held: Temple University Mathematics Department: 1973, Assistant Professor, 1982, Associate Professor, 1987, Full Professor Columbia University School of Journalism 2001, Visiting Professor Nanyang Technological University, summer visitor, 2011-present Awards: My books and expository writing as well as my public talks and columns led to my receiving the 2003 Award for promoting public understanding of science from the American Association for the Advancement of Science. (Previous winners include Carl Sagan, E. O. Wilson, and Anthony Fauci.) I received the 2002 Faculty Creative Achievement Award from Temple University for my books and other writings. My piece "Dyscalculia and Health Statistics" in DISCOVER magazine won the Folio Ovation Award for the best piece of commentary in any American magazine. My books and expository writing as well as my public talks and columns also led to my receiving the 2013 Mathematics Communication Award from the Joint Policy Board of 1 Mathematics. -
Annual-Report-BW Ceperley
Annual Report for Blue Waters Allocation January 2016 Project Information o Title: Quantum Simulations o PI: David Ceperley (Blue Waters professor), Department of Physics, University of Illinois Urbana-Champaign o Norm Tubman University of Illinois Urbana-Champaign (former postdoc), Carlo Pierleoni (Rome, Italy), Markus Holzmann(Grenoble, France) o Corresponding author: David Ceperley, [email protected] Executive summary (150 words) Much of our research on Blue Waters is related to the “Materials Genome Initiative,” the federally supported cross-agency program to develop computational tools to design materials. We employ Quantum Monte Carlo calculations that provide nearly exact information on quantum many-body systems and are also able to use Blue Waters effectively. This is the most accurate general method capable of treating electron correlation, thus it needs to be in the kernel of any materials design initiative. Ceperley’s group has a number of funded and proposed projects to use Blue Waters as discussed below. In the past year, we have been running calculations for dense hydrogen in order to make predictions that can be tested experimentally. We have also been testing a new method that can be used to solve the fermion sign problem and to find dynamical properties of quantum systems. Description of research activities and results During the past year, the following 4 grants of which Ceperley is a PI or CoPI, and that involve Blue Waters usage, have had their funding renewed. Access to Blue Waters is crucial for success of these projects. • “Warm dense matter”DE-NA0001789. Computation of properties of hydrogen and helium under extreme conditions of temperature and pressure. -
The Early Years of Quantum Monte Carlo (1): the Ground State
The Early Years of Quantum Monte Carlo (1): the Ground State Michel Mareschal1,2, Physics Department, ULB , Bruxelles, Belgium Introduction In this article we shall relate the history of the implementation of the quantum many-body problem on computers, and, more precisely, the usage of random numbers to that effect, known as the Quantum Monte Carlo method. The probabilistic nature of quantum mechanics should have made it very natural to rely on the usage of (pseudo-) random numbers to solve problems in quantum mechanics, whenever an analytical solution is out of range. And indeed, very rapidly after the appearance of electronic machines in the late forties, several suggestions were made by the leading scientists of the time , - like Fermi, Von Neumann, Ulam, Feynman,..etc- which would reduce the solution of the Schrödinger equation to a stochastic or statistical problem which , in turn, could be amenable to a direct modelling on a computer. More than 70 years have now passed and it has been witnessed that, despite an enormous increase of the computing power available, quantum Monte Carlo has needed a long time and much technical progresses to succeed while numerical quantum dynamics mostly remains out of range at the present time. Using traditional methods for the implementation of quantum mechanics on computers has often proven inefficient, so that new algorithms needed to be developed. This is very much in contrast with what happened for classical systems. At the end of the fifties, the two main methods of classical molecular simulation, Monte Carlo and Molecular Dynamics, had been invented and an impressively rapid development was going to take place in the following years: this has been described in previous works [Mareschal,2018] [Battimelli,2018]. -
You Might Be a Robot
\\jciprod01\productn\C\CRN\105-2\CRN203.txt unknown Seq: 1 28-MAY-20 13:27 YOU MIGHT BE A ROBOT Bryan Casey† & Mark A. Lemley‡ As robots and artificial intelligence (AI) increase their influ- ence over society, policymakers are increasingly regulating them. But to regulate these technologies, we first need to know what they are. And here we come to a problem. No one has been able to offer a decent definition of robots and AI—not even experts. What’s more, technological advances make it harder and harder each day to tell people from robots and robots from “dumb” machines. We have already seen disas- trous legal definitions written with one target in mind inadver- tently affecting others. In fact, if you are reading this you are (probably) not a robot, but certain laws might already treat you as one. Definitional challenges like these aren’t exclusive to robots and AI. But today, all signs indicate we are approaching an inflection point. Whether it is citywide bans of “robot sex brothels” or nationwide efforts to crack down on “ticket scalp- ing bots,” we are witnessing an explosion of interest in regu- lating robots, human enhancement technologies, and all things in between. And that, in turn, means that typological quandaries once confined to philosophy seminars can no longer be dismissed as academic. Want, for example, to crack down on foreign “influence campaigns” by regulating social media bots? Be careful not to define “bot” too broadly (like the California legislature recently did), or the supercomputer nes- tled in your pocket might just make you one. -
The Early Years of Quantum Monte Carlo (2): Finite- Temperature Simulations
The Early Years of Quantum Monte Carlo (2): Finite- Temperature Simulations Michel Mareschal1,2, Physics Department, ULB , Bruxelles, Belgium Introduction This is the second part of the historical survey of the development of the use of random numbers to solve quantum mechanical problems in computational physics and chemistry. In the first part, noted as QMC1, we reported on the development of various methods which allowed to project trial wave functions onto the ground state of a many-body system. The generic name for all those techniques is Projection Monte Carlo: they are also known by more explicit names like Variational Monte Carlo (VMC), Green Function Monte Carlo (GFMC) or Diffusion Monte Carlo (DMC). Their different names obviously refer to the peculiar technique used but they share the common feature of solving a quantum many-body problem at zero temperature, i.e. computing the ground state wave function. In this second part, we will report on the technique known as Path Integral Monte Carlo (PIMC) and which extends Quantum Monte Carlo to problems with finite (i.e. non-zero) temperature. The technique is based on Feynman’s theory of liquid Helium and in particular his qualitative explanation of superfluidity [Feynman,1953]. To elaborate his theory, Feynman used a formalism he had himself developed a few years earlier: the space-time approach to quantum mechanics [Feynman,1948] was based on his thesis work made at Princeton under John Wheeler before joining the Manhattan’s project. Feynman’s Path Integral formalism can be cast into a form well adapted for computer simulation. In particular it transforms propagators in imaginary time into Boltzmann weight factors, allowing the use of Monte Carlo sampling. -
Path Integrals Calculations of Helium Droplets
Imaginary Time Path Integral Calculations of Supersolid Helium David Ceperley Dept. of Physics and NCSA University of Illinois Urbana-Champaign, Urbana, IL, 61801, USA In 1953 Feynman, introduced imaginary-time path integrals to understand superfluid 4He. Path integrals are an exact "isomorphism" between quantum systems and the classical statistical mechanics of ring "polymers" allowing one to understand Bose condensation from the point of view of classical statistical mechanics and to calculate many of its properties. Bose symmetry of the wave function implies that the polymers are allowed to “cross-link'' or exchange. Superfluidity (coupling to the boundaries) is proportional to the mean squared flux of polymers through a surface. Bose condensation is equivalent to the delocalization of the end-end distance of a cut polymer. We have developed specialized simulation methods (Path Integral Monte Carlo) based on the Metropolis Monte Carlo method, to simulate boson systems[1]. Andreev, Lifshitz, Chester, and Leggett suggested in about 1970 that a quantum crystal such as bulk helium-4 under pressure might show both crystallinity and superfluid behavior. Experiments by Kim and Chan within the last two years have found indications for such a supersolid phase. The theoretical explanation of superflow in a crystal assumed vacancies, however, they have not been seen experimentally and computer simulations do not find stable vacancies. The path integral picture allows one to address the question[2] of whether a highly fluctuating quantum crystal is “insulating” or “metallic”. We and others have done Path Integral Monte Carlo calculations of exchange frequencies[3], superfluid density and the condensate fraction[4]. -
MPJO-500-01: ETHICS GEORGETOWN UNIVERSITY: MPS JOURNALISM Wednesdays, 5:20 P.M
MPJO-500-01: ETHICS GEORGETOWN UNIVERSITY: MPS JOURNALISM Wednesdays, 5:20 p.m. to 7:50 p.m. | Spring 2017 Associate Professor: Brooke Van Dam, Ph.D. Downtown campus, Room C116 Office hours are by appointment COURSE OVERVIEW Journalists are confronted with ethical dilemmas on a routine basis that can challenge their personal and professional ideologies. This course explores the myriad of gray areas that dominate the way journalists work and live. It is designed to help students understand the ethical implications of the choices journalists make while empowering them to navigate the ever changing field. This is a core course of the MPS Journalism program, and students must earn a “B” (83) or higher to pass the course. Please see the Graduate Student Handbook for more details. COURSE OBJECTIVES By the end of this course, students will: Identify the basic tenants of journalism ethics and current ethical issues in the field Demonstrate ways to personally apply ethics in everyday news work Analyze major case studies of journalism ethics Relate the intersection of journalism ethics and media law REQUIRED READING Title: The New Ethics of Journalism: Principles for the 21st Century Author: Kelly McBride and Tom Rosenstiel Publisher: CQ Press Publication Year: 2013 ISBN: 978-1604265613 Price: $34.54 (from Amazon) Recommended readings and resources: Society of Professional Journalists & SPJ Ethics Committee Digital Media Law Project Legal Guide, Harvard University The Poynter Institute Columbia Journalism Review Digital Journalist’s Legal -
Variational Density Matrix Method for Warm Condensed Matter And
Variational Density Matrix Method for Warm Condensed Matter and Application to Dense Hydrogen Burkhard Militzera) and E. L. Pollockb) a)Department of Physics University of Illinois at Urbana-Champaign, Urbana, Illinois 61801 b)Physics Department, Lawrence Livermore National Laboratory, University of California, Livermore, California 94550 (August 8, 2018) A new variational principle for optimizing thermal density matrices is intro- duced. As a first application, the variational many body density matrix is written as a determinant of one body density matrices, which are approximated by Gaus- sians with the mean, width and amplitude as variational parameters. The method is illustrated for the particle in an external field problem, the hydrogen molecule and dense hydrogen where the molecular, the dissociated and the plasma regime are described. Structural and thermodynamic properties (energy, equation of state and shock Hugoniot) are presented. I. INTRODUCTION Considerable effort has been devoted to systems where finite temperature ions (treated either classically or quantum mechanically by path integral methods) are coupled to degenerate electrons on the Born-Oppenheimer surface. In contrast, the theory for similar systems with non-degenerate electrons (T a significant fraction of TF ermi) is relatively underdeveloped except at the extreme high T limit where Thomas-Fermi and similar theories apply. In this paper we present a computational approach for systems with non-degenerate electrons analogous to the methods used for ground state many body computations. Although an oversimplification, we may usefully view the ground state computations as consisting of three levels of increasing accuracy [1]. At the first level, the ground state wave function consists of determinants, for both spin species, of single particle orbitals often taken from local density functional theory Φ1(r1) .. -
Master of Science Program in Science and Technology Journalism
Master of Science Program in Science and Technology Journalism College of Veterinary Medicine & Biomedical Sciences Texas A&M University Self-Study for Academic Program Review Spring 2020 ii COLLEGE OF VETERINARY MEDICINE & BIOMEDICAL SCIENCES OFFICE OF THE DEAN February 10, 2020 The faculty, staff, and students of the MS program in science and technology journalism (STJR) in the College of Veterinary Medicine & Biomedical Sciences (CVM) welcome you to Texas A&M University. We are grateful to you for agreeing to serve as external reviewers of this program. This will be the second review of the STJR MS program since it moved to the CVM in 2006. The current report provides an overview of the program, with emphasis on activities and achievements since 2013. The review process offers us an opportunity to engage in self-reflection and to benefit from your experience with similar programs. Your review of the STJR MS program will help us advance its mission of preparing students to contribute to society through careers in the communication of science and technology. The program is small and individualized, with emphasis on providing each student with an educational experience that suits his or her background, interests, and goals. We recognize that this review represents a considerable commitment of your time and effort. I can assure you that we value your review and that we will use it to facilitate the program’s continued progress. We will be happy to answer any questions you might have and to provide any additional information you might need. I look forward to meeting with you during your visit on March 22–25, 2020. -
The Phases of Warm-Dense Hydrogen and Helium As Seen by Quantum Monte Carlo M
The Phases of Warm-Dense Hydrogen and Helium as seen by Quantum Monte Carlo M. Morales, DMC: University of Illinois C. Pier leon i: L’Aqu ila, ITALY Eric Schwegler: Livermore • The coupled electron-ion Monte Carlo method • Hydrogen and Helium at High Pressure Supported by DOE DE-FG52-06NA26170 Computer time from NCSA and ORNL (INCITE grant) David Ceperley, UIUC March 4, 2010 KITP Materials Design • Giant Planets – Primary components are H and He –P(ρ,T,xi) closes set of hydrostatic equations – Interior models depend very sensitively on EOS and phase diagram • Saturn’s Luminosity – Homogeneous evolutionary models do not work for Saturn – Additional energy source in planet’s interior is needed – Does it come from Helium Taken from: Fortney J. J., Science 305, 1414 (2004). segregation (rain)? 2 EOS does matter how big is Jit’Jupiter’s core? Planet modeling needs P(ρ,TxT,x) accurate to 1%! Also entropy, compressibility,…. 3 QMC methods for Dense Hydrogen Path Integral MC for T > EF/10 Coupled-electron Ion MC Path Integral MC with an effective potential Diffusion MC T=0 4 MD and MC Simulations –Hard sphere MD/MC ~1953 (Metropolis, Alder) –Empirical potentials (e.g. Lennard-Jones) ~1960 (Verlet, Rahman) –Local density functional theory ~1985 (Car-Parrinello) –Quantum Monte Carlo (CEIMC) ~2000 • Initial simulations used semi-empirical potentials. • Much progress with “ab initio” molecular dynamics simulations where the effects of electrons are solved for each step. • However, the potential surface as determined by density functi ona l theory is not always accurate enough • QMC+MD =CEIMC/MD is a candidate for petascale computing 5 QuantumMonte Carlo • Premise: we need to use simulation techniques to “solve” many-body quantum problems just as you need them classically. -
Lo^ Wc-Rangf Forces Computer Simulation
' ^, .*£*' % LO^WC-RANG F FORCES COMPUTER SIMULATION CONDENSED MEDIA i.i.r'.bl-'.v.j (..%-•[-! i..T i' • i '.i rk . C .\jiti irtiM \'. i.:. r ••. c- i i. i ° t-' 0 Hi r* PROCEEDINGS OF THE WORKSHOP THE PROBLEM OF LONG-RANGE FORCES IN THE COMPUTER SIMULATION OF CONDENSED MEDIA Sponsored by the National Resource for Computation in Chemistry Lawrence Berkeley Laboratory Berkeley, California 94720 Held at Vallambrosa Center Menlo Park, California January 8-11, 1980 NRCC Proceedings No. 9 Edited by: David Ceperely -m- CONTENTS Workshop Participants vii Foreword xi Introduction xii SESSION I. CONTROLLED STUDIES OF LONG-RANGE FORCE PROBLEM IN SIMULATION OF IONIC SYSTEMS Review Talk--The Problem of Coulombic Forces in Computer Simulation J. P. Valleau 3 Perturbation Theory for Hard Spheres B. Larsen and S. A. Rogde 9 Periodic Boundary Conditions in Simulation of Ionic Solids E. R. Smith 10 An Alternative to the Ewald Summation? D. J. Adams 11 Periodic, Truncated-Octahedral Boundary Conditions D. J. Adams 13 Summary of Session I B. Larsen 14 SESSION II. CONTROLLED STUDIES OF LONG-RANGE FORCE PROBLEM IN SIMULATION OF DIPOLAR SYSTEMS Review Talk—Dipolar Fluids G. N. Patey 19 Calculation of (k, ) by Computer Simulations of Permanent Dipolar Systems E. L. Pollock 23 Periodic Boundary Conditions for Dipolar Systems E. R. Smith 24 Computer Simulations of Hydrogen-bonded Liquids W. L. Jorgensen 25 -Tv- Dielectric Theory for Polar Molecules with Fluctuating Polarizability G. Stell 27 Summary of Session II J. J. Weis 28 SESSION III. EFFECT OF LONG-RANGE FORCES ON THE SIMULATION OF SOLVATION AND ON BIOPOLYMER HYDRATION: COULOMB AND HYDRODYNAMIC FORCES Review Talk P. -
2007 COMPONENTS Center for Computation and Technology at Louisiana State University LSU Center for Computation & Technology
2007 COMPONENTS Center for Computation and Technology at Louisiana State University LSU Center for Computation & Technology Components 2007-08 Volume 3 The Center for Computation & Technology is an interdisciplinary research cen- ter that advances LSU’s Flagship Agenda and promotes economic development for the state by using computational applications to aid research and develop solutions that benefit academia and industry. CCT is an innovative research environment, advancing computational sciences, technologies and the disci- plines they touch. Researchers at CCT use the advanced cyberinfrastructure— high-speed networks, high-performance computing, advanced data storage and analysis, and hardware and software development—available on campus to enable research in many different fields. By uniting researchers from diverse disciplines, ideas, and expertise are disseminated across LSU departments to foster knowledge and invention. 3 Center for Computation & Technology Louisiana State University 216 Johnston Hall Baton Rouge, La. 70803 P: 225-578-4012 F: 225-578-5362 E-mail: [email protected] Web site: www.cct.lsu.edu CCT Management Edward Seidel, Director Thomas Sterling, Chief Scientist Gabrielle Allen, Assistant Director for Computing Applications Joel Williams, Associate Director of Administration Charlie McMahon, Chief Technology Officer Paul Saylor, Visiting Faculty Daniel S. Katz, Cyberinfrastructure Development Director Focus Area Heads: 5 Gabrielle Allen, Core Computational Science Joel Tohline, Coast to Cosmos Stephen David Beck,