Bulletin of the American Physical Society
APS March Meeting 2011
Volume 56, Number 1
Monday–Friday, March 21–25, 2011; Dallas, Texas
Session H24: Focus Session: What is Computational Physics? I |
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Sponsoring Units: DCOMP Chair: Richard Scalettar, University of California, Davis Room: D167 |
Tuesday, March 22, 2011 8:00AM - 8:36AM |
H24.00001: Computational Physics' Greatest Hits Invited Speaker: The digital computer, has worked its way so effectively into our profession that now, roughly 65 years after its invention, it is virtually impossible to find a field of experimental or theoretical physics unaided by computational innovation. It is tough to think of another device about which one can make that claim. In the session ``What is computational physics?'' speakers will distinguish computation within the field of computational physics from this ubiquitous importance across all subfields of physics. This talk will recap the invited session ``Great Advances...Past, Present and Future'' in which five dramatic areas of discovery (five of our ``greatest hits'') are chronicled: The physics of many-boson systems via Path Integral Monte Carlo, the thermodynamic behavior of a huge number of diverse systems via Monte Carlo Methods, the discovery of new pharmaceutical agents via molecular dynamics, predictive simulations of global climate change via detailed, cross-disciplinary earth system models, and an understanding of the formation of the first structures in our universe via galaxy formation simulations. The talk will also identify ``greatest hits'' in our field from the teaching and research perspectives of other members of DCOMP, including its Executive Committee. [Preview Abstract] |
Tuesday, March 22, 2011 8:36AM - 9:12AM |
H24.00002: Nicholas Metropolis Award Talk for Outstanding Doctoral Thesis Work in Computational Physics: Computational biophysics and multiscale modeling of blood cells and blood flow in health and disease Invited Speaker: Computational biophysics is a large and rapidly growing area of computational physics. In this talk, we will focus on a number of biophysical problems related to blood cells and blood flow in health and disease. Blood flow plays a fundamental role in a wide range of physiological processes and pathologies in the organism. To understand and, if necessary, manipulate the course of these processes it is essential to investigate blood flow under realistic conditions including deformability of blood cells, their interactions, and behavior in the complex microvascular network. Using a multiscale cell model we are able to accurately capture red blood cell mechanics, rheology, and dynamics in agreement with a number of single cell experiments. Further, this validated model yields accurate predictions of the blood rheological properties, cell migration, cell-free layer, and hemodynamic resistance in microvessels. In addition, we investigate blood related changes in malaria, which include a considerable stiffening of red blood cells and their cytoadherence to endothelium. For these biophysical problems computational modeling is able to provide new physical insights and capabilities for quantitative predictions of blood flow in health and disease. [Preview Abstract] |
Tuesday, March 22, 2011 9:12AM - 9:24AM |
H24.00003: Computational Physics Across the Disciplines Vincent Crespi, Paul Lammert, Tyler Engstrom, Ben Owen In this informal talk, I will present two case studies of the unexpected convergence of computational techniques across disciplines. First, the marriage of neutron star astrophysics and the materials theory of the mechanical and thermal response of crystalline solids. Although the lower reaches of a neutron star host exotic nuclear physics, the upper few meters of the crust exist in a regime that is surprisingly amenable to standard molecular dynamics simulation, albeit in a physical regime of density order of magnitude of orders of magnitude different from those familiar to most condensed matter folk. Computational results on shear strength, thermal conductivity, and other properties here are very relevant to possible gravitational wave signals from these sources. The second example connects not two disciplines of computational physics, but experimental and computational physics, and {\it not} from the traditional direction of computational progressively approaching experiment. Instead, experiment is approaching computation: regular lattices of single-domain magnetic islands whose magnetic microstates can be exhaustively enumerated by magnetic force microscopy. There resulting images of island magnetization patterns look essentially like the results of Monte Carlo simulations of Ising systems... statistical physics with the microstate revealed. [Preview Abstract] |
Tuesday, March 22, 2011 9:24AM - 9:36AM |
H24.00004: Role of Electronic Structure Calculations in Understanding Superconductors David Singh Superconductivity remains one of the most challenging and exciting areas in condensed matter physics. It is a field that often sees surprises. These come in the form of new superconducting materials with unprecedented properties that need explanation. Here we briefly discuss the role that computational electronic structure studies have played in understanding some of these new systems over the years. The materials discussed are high temperature cuprates, borocarbides, Sr$_{2}$RuO$_{4}$, MgB$_{2}$, and the iron-based superconductors. Computation has played a key role in understanding properties of these materials and in some but not all cases pointing directly to the mechanism of superconductivity. [Preview Abstract] |
Tuesday, March 22, 2011 9:36AM - 9:48AM |
H24.00005: What is computational physics? An embarrassment of riches for teaching computational physics Larry Engelhardt The first decade of the 21$^{st}$ century has provided a wealth of exceptional resources for teaching computational physics, including numerous textbooks, libraries of computer codes (visual as well as numerical), and high-level interfaces for accessing these libraries. We are now faced with the very real challenge of choosing which of these resources to incorporate into the finite number of courses available in a given curriculum. This choice depends on several factors: How much time can be allocated to teaching computational methods and at what stage in the curriculum? What are the goals? (Learning physics better? Learning to individually implement numerical solutions for small-scale problems? Being prepared to work in research labs studying large-scale problems?) Are commercial packages an appropriate option for your student population? There are no right and wrong answers to these questions, and I will present more questions than answers! However, in recent years I have taught three undergraduate computational physics courses per year, and I will discuss some of the decisions that have been made regarding those courses. [Preview Abstract] |
Tuesday, March 22, 2011 9:48AM - 10:00AM |
H24.00006: Computational Physics? Some perspectives and responses of the undergraduate physics community Norman Chonacky Any of the many answers possible to the evocative question ``What is ...'' will likely be heavily shaded by the experience of the respondent. This is partly due to absence of a canon of practice in this still immature, hence dynamic and exciting, method of physics. The diversity of responses is even more apparent in the area of physics education, and more disruptive because an undergraduate educational canon uniformly accepted across institutions for decades already exists. I will present evidence of this educational community's lagging response to the challenge of the current dynamic and diverse practice of computational physics in research. I will also summarize current measures that attempt respond to this lag, discuss a researched-based approach for moving beyond these early measures, and suggest how DCOMP might help. I hope this will generate criticisms and concurrences from the floor. [Preview Abstract] |
Tuesday, March 22, 2011 10:00AM - 10:12AM |
H24.00007: High-performance scientific computing in the cloud Kevin Jorissen, Fernando Vila, John Rehr Cloud computing has the potential to open up high-performance computational science to a much broader class of researchers, owing to its ability to provide on-demand, virtualized computational resources. However, before such approaches can become commonplace, user-friendly tools must be developed that hide the unfamiliar cloud environment and streamline the management of cloud resources for many scientific applications. We have recently shown that high-performance cloud computing is feasible for parallelized x-ray spectroscopy calculations.\footnote{J.J. Rehr et al., CiSE, {\bf 12}, 34 (2010)} We now present benchmark results for a wider selection of scientific applications focusing on electronic structure and spectroscopic simulation software in condensed matter physics. These applications are driven by an improved portable interface that can manage virtual clusters and run various applications in the cloud. We also describe a next generation of cluster tools, aimed at improved performance and a more robust cluster deployment. [Preview Abstract] |
Tuesday, March 22, 2011 10:12AM - 10:24AM |
H24.00008: Characterizing Large-Scale Computational Physics Timothy Williams Large-scale computational physics calculations typically share some of a number of basic characteristics: \begin{itemize} \item Brute-force approaches: Atomistic molecular dynamics, particle-in-cell plasma physics, particle-mesh cosmological simulations, DNS of turbulence, lattice QCD, Monte Carlo, {\ldots}. \item Wide range of relevant scales: Angstroms to millimeters in molecular dynamics, ion/electron cyclotron period to seconds or minutes in plasmas, galaxy to observable universe in cosmology, high Reynolds number turbulence, {\ldots}. \item Obvious need for yet larger scale: higher resolution, larger simulation domain, more particles, {\ldots}. \item Code is named, parallel, community, long-lived (but evolving). \end{itemize} This talk views the computational physics landscape from the perspective a physicist who has worked at three DOE large-scale computing centers: the Argonne Leadership Computing Facility, the (former) Advanced Computing Laboratory, and NERSC. The ``usual suspects'' at the large-scale end of computational physics are remarkably persistent, even in the face of an ever-increasing definition of large-scale. [Preview Abstract] |
Tuesday, March 22, 2011 10:24AM - 10:36AM |
H24.00009: Discussion of DCOMP Activities Richard Scalettar The APS Division of Computational Physics, founded in 1986, explores the use of computers in physics research and education as well as the role of physics in the development of computer technology. Its goals are to promote research and development in computational physics, enhance the prestige and professional standing of its members, encourage scholarly publication, and promote international cooperation in these activities. This talk will mainly invite an open discussion of these objectives and how best to achieve them. [Preview Abstract] |
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