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2018

Quantitative Assessment of Transportation Network Vulnerability with Dynamic Traffic Simulation Methods

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Dr. Lance Fiondella

October 3, 2018
Location: ISB2 Wanapum Room (155)
Time: 10 AM
Presented by: Dr. Lance Fiondella, Assistant Professor, Electrical and Computer Engineering, University of Massachusetts Dartmouth

Transportation networks are critical to the social and economic function of nations. However, most transportation network vulnerability research has been performed in the context of static traffic models, but these networks are dynamic because their usage varies over time. This talk will present a quantitative approach to assess a transportation network’s vulnerability to disruptions with methods from traffic simulation. The approach can prioritize the critical links over time and is generalizable to the case where both link and node disruptions are a concern. Results indicate that the approach provides quantitative insights and could be used as the objective function of less traditional optimization methods that employ simulation to evaluate the relative utility of a particular network defense to reduce vulnerability and increase resilience. Professor Fiondella also will be available for discussions on October 3-4. If interested, please contact Mahantesh Halappanavar, Physical and Computational Sciences Directorate.
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Materials Innovation Driven by Data and Knowledge Systems

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Dr. Surya R. Kalidindi

September 21, 2018
Location: BSF Crick Room (2008)
Time: 10 AM
Presented by: Dr. Surya R. Kalidindi, Professor, Mechanics of Materials, George W. Woodruff School of Mechanical Engineering, Georgia Institute of Technology

Current approaches for exploring materials and manufacturing design spaces to create new or improved engineered structural materials continue to rely heavily on extensive experimentation. While progress has been made in the development and validation of simulation toolsets that capture the multiscale phenomena controlling material properties and performance characteristics of interest to advanced technologies, their systematic insertion into materials innovation efforts has encountered several hurdles. The most common of these are related to the lack of: (1) a generalized mathematical framework applicable to a variety of materials classes and phenomena, (2) formal approaches that identify objectively where to invest the next effort for maximizing the likelihood of success, and (3) experimental techniques specifically designed to provide the quality and quantity of information needed to calibrate the large number of material parameters present in most multiscale materials models. In this talk, Professor Kalidindi will describe ongoing efforts within his research group aimed at addressing these gaps that have hindered materials design progress. This Computing@PNNL Seminar is being hosted by Varun Gupta, Physical and Computational Sciences Directorate.
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Quantum Simulation of Fermions

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Dr. James Whitfield

August 7, 2018
Location: BSF Crick Room (2008)
Time: 1 PM
Presented by: Dr. James Whitfield, Assistant Professor, Department of Physics and Astronomy, Dartmouth College

In his talk, Dr. Whitfield will present the latest results concerning the fermion-to-spin mappings investigated by his group. His team has considered various topologically non-trivial encodings. However, for fermionic systems modeled with typical basis sets used in quantum chemistry, the gauge simulation performs poorly compared to typical simulations where the fermionic modes are represented directly. He also will share numerical evidence from his team’s work regarding this direction, as well as showcase a broader outlook on fermionic simulations with existing and near-term quantum computers. This Computing@PNNL Seminar is being hosted by Sriram Krishnamoorthy, Physical and Computational Sciences Directorate.
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Large-scale Synthetic Datasets to Enable Resource Management Studies for the Future Smart City

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Dr. Timothy Hansen

August 1, 2018
Location: BSF Crick Room (2008)
Time: 11 AM
Presented by: Dr. Timothy Hansen, Assistant Professor, Department of Electrical Engineering and Computer Science, South Dakota State University

In this talk, Dr. Hansen will explain the Smart City, a multidisciplinary concept broadly defined as the integration, management, and coordination of existing and future infrastructure to address issues in urban environments, in the context of energy systems, particularly smart buildings and the cost per-unit energy. Resource management optimization techniques, often used in computing systems, will be explored to manage energy use intelligently. He also will discuss topics with broad science and engineering applications, including what determines the per-unit cost of energy in a given system, why the Smart City is an interesting research topic that requires a multidisciplinary approach to novel solutions, and how HPC can be used to solve city-sized optimization problems. This Computing@PNNL Seminar is being hosted by Ryan Friese, Physical and Computational Sciences Directorate.
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Computer System Security: A Computer Architecture Perspective

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Dr. Nael Abu-Ghazaleh

July 30, 2018
Location: CSF Darwin Room (1007)
Time: 11 AM
Presented by: Dr. Nael Abu-Ghazaleh, Professor, Computer Science and Engineering/Electrical and Computer Engineering Departments and Program Director for Computer Engineering, University of California, Riverside

Computer systems are facing a growing threat from increasingly motivated, organized, and sophisticated attackers. The problem is complicated by the rapid evolution of emerging computing platforms that are subject to new vulnerabilities and threat models. This talk will examine the role that computer architectures must play in the security of current and emerging systems, including understanding vulnerabilities exposed by the architecture, architecture support for monitoring to improve resilience and contain attacks, and security for emerging architectures. The discussion will include examples from recent work and implications for future systems. This Computing@PNNL Seminar is being hosted by Shuaiwen Leon Song, Physical and Computational Sciences Directorate.
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Multiscale Numerical Analysis of Irreversible Deformation, Micro- and Macro-Fracturing of Anisotropic Materials

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Dr. Alexander Lukyanov

July 25, 2018
Location: ISB2 Wanapum Room (155)
Time: 9 AM
Presented by: Dr. Alexander A. Lukyanov, Research Fellow, Harvard Medical School

This talk will describe various aspects of multiscale numerical modeling of large elasto-plastic deformations, micro- and macro-fracturing processes of isotropic and anisotropic solids, and structures under transient dynamic loading. Dr. Lukyanov will present a solution technique based on an at-top partition of unity method and explicit normalized-corrected meshless method to discretize and solve the mixed, nonlinear system of governing equations with possible singularities implied by fracturing problems. The flexibility of the proposed techniques allows efficient runs using a large number of micro- and macro-fractures at different scales. He also will discuss numerical results and outline future studies. This Computing@PNNL Seminar is being hosted by Alex Tartakovsky, Physical and Computational Sciences Directorate.
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Optimizing Compilers: Challenges and Opportunities

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Dr. P. Sadayappan

July 18, 2018
Location: CSF Darwin Room (1007)
Time: 1 PM
Presented by: Dr. P. (Saday) Sadayappan, Professor, Department of Computer Science and Engineering, Ohio State University

The increasing trend of heterogeneity and custom architectures makes software productivity and portability of high-performance applications extremely challenging. Compilers can play a prominent role in addressing these software issues. However, a fundamental challenge faced by optimizing compilers involves modeling and minimizing data movement overheads. One promising approach is to develop domain/pattern specific optimization strategies. This talk will feature examples of domain-specific optimization for tensor and stencil computations on GPUs. This Computing@PNNL Seminar is being hosted by Sriram Krishnamoorthy, Physical and Computational Sciences Directorate.
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Nonlinear High Performance Computing Technology Outlook for DoD Research, Development, Test, and Evaluation Community

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Dr. Roy Campbell

July 10, 2018
Location: EMSL Auditorium (1061)
Time: 10 AM
Presented by: Dr. Roy Campbell, Chief Technology Officer, High Performance Computing Modernization Program

This talk will focus on the high-performance computing architectural and economic trends across the United States, Asia, and Europe to provide insight into the difficult system design and resource allocation challenges faced by the U.S. Department of Defense HPC Modernization Program, or HPCMP. Architectural trends within the HPCMP also will be examined, as well as key architectures that HPCMP expects to purchase in the future. This Computing@PNNL Seminar is being hosted by Jim Ang, Physical and Computational Sciences Directorate.
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Data-Driven, Co-Designed Simulations and Experiments of Material Synthesis

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Dr. Karel Matouš

June 27, 2018
Location: BSF Crick Room (2008)
Time: 10:30 AM
Presented by: Dr. Karel Matouš, College of Engineering Collegiate Associate Professor of Computational Mechanics and Director, Center for Shock Wave-processing of Advanced Reactive Materials (PSAAP II), University of Notre Dame

To address challenges posed by the demands for new multifunctional materials developed using unique processing conditions, Dr. Matouš will present an image-based (data-driven) multiscale computational framework for modeling the chemo-thermo-mechanical behavior of complex heterogeneous systems. The integrated approach combines macro- and micro-continuum representations with statistical techniques, nonlinear model reduction, and high-performance computing and executes on hundreds of thousands of processing cores with exceptional scaling performance. This Computing@PNNL Seminar is being hosted by Nathan Baker, Physical and Computational Sciences Directorate.
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Data Management, In Situ Workflows and Extreme Scales

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Dr. Manish Parashar

June 26, 2018
Location: ISB2 Wanapum Room (155)
Time: 11:30 AM
Presented by: Dr. Manish Parashar, Distinguished Professor, Rutgers Department of Computer Science, and Director, Rutgers Discovery Informatics Institute

Data-related challenges are dominating computational and data-enabled sciences and limiting the potential impact of scientific application workflows enabled by extreme-scale computing environments. This talk will examine these challenges and how autonomic runtime techniques are being explored to address them. Dr. Parashar also will present autonomic policies and cross-layer mechanisms that are part of DataSpaces, an extreme-scale data staging service project at Rutgers Discovery Informatics Institute. This Computing@PNNL Seminar is being hosted by Nathan Baker, Physical and Computational Sciences Directorate.
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Early Applications for D-Wave Quantum Computers

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Steve Reinhardt

June 18, 2018
Location: BSF Crick Room (2008)
Time: 11 AM
Presented by: Steve Reinhardt, Director of Customer Applications at D-Wave Systems Inc.

Over the last several years, the delivered performance of D-Wave’s annealing-based quantum computers have improved dramatically, where problems well-suited to the system run faster than on classical computers. This talk will focus on recent developments in D-Wave’s quantum processors and their performance benefits, current applications to real-world problems, applications to cyber security problems via graph analysis, and application-development tools. This Computing@PNNL Seminar is being hosted by John Feo, Northwest Institute for Advanced Computing.
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Integrating Semantic Web in the Real World: A Journey Between Two Cities

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Dr. Juan F. Sequeda

June 05, 2018
Location: ISB2 Wanapum Room (155)
Time: 11 AM
Presented by: Dr. Juan F. Sequeda, Co-founder, Capsenta, and Senior Director, Capsenta Labs

An early vision in computer science has been to create intelligent systems capable of reasoning on large amounts of data. Today, this vision can be delivered by integrating relational databases with the Semantic Web using World Wide Web Consortium, or W3C, standards, which are known as Knowledge Graphs. In his talk, Dr. Sequeda will chronicle the journey of deploying Semantic Web technologies and address questions, such as what are the barriers to mainstream industry adoption, and are they engineering or social barriers? This Computing@PNNL Seminar is being hosted by Eric Stephan, Physical and Computational Sciences Directorate.
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Advancing Scientific Discovery with Quantum Computing

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Dr. Travis Humble

April 12, 2018
Location: BSF Crick Room (2008)
Time: 11 AM
Presented by: Dr. Travis Humble, Distinguished Scientist and Quantum Computing Institute Director, Oak Ridge National Laboratory

Quantum computing promises new approaches to solving difficult computational problems by using the principles of quantum mechanics. Scientists at ORNL are using these principles to solve scientific problems by taking advantage of recent developments in quantum computing hardware and software. In this talk, Dr. Humble, will present how ORNL is developing algorithms for simulating quantum mechanical systems and applying them to application-specific problems in chemistry, nuclear physics, and applied mathematics. He also will discuss how to measure performance in quantum computers, looming challenges for near-term demonstrations, and expected milestones. This Computing@PNNL Seminar is being hosted by Nathan Baker, Physical and Computational Sciences Directorate.
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Understanding Riparian Landscapes Across Continents or Millennia

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Richard Barnes

March 21, 2018
Location: BSF Pasteur Room (2019)
Time: 11 AM
Presented by: Richard Barnes, DOE Computational Science Graduate Fellow and Ph.D. Student, University of California, Berkeley, Energy & Resources Group

To answer ecohydrological and geomorphological questions at unprecedented spatial and temporal scales, we need to (a) parse terabyte-scale datasets (DEMs); (b) perform millions of model realizations to pinpoint the parameters that govern landscape evolution; and (c) do so with statistical rigor, which requires thousands of additional realizations. This talk will examine new, best-in-class algorithms that perform these operations and show, using case studies, how they can be used in high-performance code via an open-source C++ library, RichDEM, accessible through Python. This Computing@PNNL Seminar is being hosted by Nathan Baker, Physical and Computational Sciences Directorate.
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From Think Parallel to Think Sequential

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Dr. Yinghui Wu

March 01, 2018
Location: ISB2 Wanapum Room (155)
Time: 10 AM
Presented by: Dr. Yinghui Wu, Assistant Professor, School of Electrical Engineering & Computer Science, Washington State University

There is increasing demand for large-scale graph computations. In response to this need, several parallel graph systems have been developed. However, users can find it difficult to write and debug parallel graph programs with these systems. This talk will focus on GRAPE, a parallel graph computation engine that parallelizes sequential computation with three core functions. GRAPE provides a user-friendly programming interface with support for graph-level optimization. In his talk, Wu also will discuss applications for GRAPE in a number of domains, including social recommendation, cyber event detection, and knowledge base management. This Computing@PNNL Seminar is being hosted by Sutanay Choudhury, Physical and Computational Sciences Directorate.
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Leveraging Domain-Specific Languages Using Verified Lifting

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Dr. Alvin Cheung

February 26, 2018
Location: BSF Pasteur Room (2019)
Time: 11 AM
Presented by: Dr. Alvin Cheung, Assistant Professor, Allen School of Computer Science & Engineering, University of Washington

Advances in domain-specific languages, or DSLs, have enabled developers build performant applications across many different disciplines. However, to leverage them, programmers must learn new abstractions and rewrite existing applications, which can be tedious and error-prone. Professor Cheung will discuss how to build compilers that translate programs written in general-purpose languages to DSLs using the verified lifting technique. Cheung has applied verified lifting in various domains, elevating speedups without writing a single rule to detect code patterns. He also will describe his work with MetaLift, a translator generator that scans the input source code for program fragments and automatically translates them to the target DSL. This Computing@PNNL Seminar is being hosted by Sriram Krishnamoorthy, Physical and Computational Sciences Directorate.
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Autonomic Closure for Large Eddy Simulation of Turbulent Flows and Transport Processes

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Dr. Werner J.A. Dahm

February 06, 2018
Location: CSF Darwin Room (1007)
Time: 11 AM
Presented by: Dr. Werner J.A. Dahm, Founding Director and Chief Scientist, Security and Defense Systems Initiative, and ASU Foundation Professor of Aerospace and Mechanical Engineering, Arizona State University

All turbulent transport problems involve wide ranges of time and length scales that place a tremendous computational burden on direct simulations. In his talk, Dr. Werner J.A. Dahm will discuss an entirely different approach to turbulence closure that circumvents the need for traditional model-based closure, instead providing for fully adaptive, self-optimizing autonomic closures that are practical for use in large eddy simulations. This Computing@PNNL Seminar is being hosted by Nathan Baker, Physical and Computational Sciences Directorate.
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Quantum Walks on Graphs

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Dr. Mark Kempton

January 26, 2018
Location: ISB2 Wanapum Room (155)
Time: 9 AM
Presented by: Dr. Mark Kempton, Postdoctoral Research Fellow, Center of Mathematical Sciences and Application, Harvard University

Algebraic and spectral techniques in graph theory have found important applications in quantum information theory via the study of information transfer through networks of interacting qubits. The problem of determining when a quantum state can be transferred perfectly through such a network is of particular interest and has been modeled by a so-called "quantum walk" on a graph. In his talk, Dr. Mark Kempton will discuss results regarding perfect and approximately perfect state transfer in this context within perturbations of various classes of graphs. This Computing@PNNL Seminar is being hosted by Stephen J. Young, Physical and Computational Sciences Directorate.
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A Network Approach to Topic Models

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Dr. Martin Gerlach

January 24, 2018
Location: ISB2 Wanapum Room (155)
Time: 11 AM
Presented by: Dr. Martin Gerlach, Postdoctoral Fellow, Department of Chemical & Biological Engineering, Northwestern University

In his talk, Dr. Martin Gerlach will present an alternative approach to topic models in the framework of community detection in complex networks, which leads to a more principled, versatile formulation of topic modeling. He also will introduce a new framework to evaluate the topic model performance based on synthetic benchmark corpora that yields an unbiased and absolute measure of the performance of topic model algorithms. This Computing@PNNL Seminar is being hosted by Robert Rallo, Physical and Computational Sciences Directorate.
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C–C Bond Formation of Mg and Zn Activated Carbon Dioxide

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Dr. Einar Uggerud

January 12, 2018
Location: EMSL 1077
Time: 3 PM
Presented by: Dr. Einar Uggerud, Professor, Hylleraas Centre for Quantum Molecular Sciences and Department of Chemistry, University of Oslo (Norway)

In this talk, Professor Einar Uggerud will examine the gas phase activation of carbon dioxide by chloride tagged metal atoms, ClM (M=Mg, Zn), using mass spectrometry and high-level quantum chemistry. He will discuss implications of the observed CO2 reactivity to electrochemical conversion, as well as to biochemical and artificial photosynthesis, and will share detailed potential energy diagrams obtained by quantum chemical calculations that offer models consistent with experimental observation. This Computing@PNNL Seminar is being hosted by Sotiris Xantheas, Physical and Computational Sciences Directorate.
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2017

Scalable Tensor Decompositions in High Performance Computing Environments

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Dr. Jiajia Li

December 14, 2017
Location: BSF Crick Room (2008)
Time: 10 AM
Presented by: Dr. Jiajia Li, Ph.D. Candidate, Computational Science and Engineering, Georgia Institute of Technology

Dr. Jiajia Li will present scalable tensor decompositions in high-performance computing platforms. Tensor decompositions are noted for their ability to discover multidimensional dependencies and have found numerous uses in healthcare analytics, social networks analytics, machine learning, etc. Dr. Li will propose different techniques to overcome challenges in using tensor decompositions, including the memorization method. This Computing@PNNL Seminar is being hosted by Shuaiwen Leon Song, Physical and Computational Sciences Directorate.
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The DOE Exascale Computing Initiative: ECP and Holistic Co-design

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Dr. James A. Ang

December 12, 2017
Location: BSF Crick Room (2008)
Time: 10 AM
Presented by: Dr. James A. Ang, Technical Manager, Exascale Computing Program, Sandia National Laboratories

Dr. James Ang will describe the Department of Energy’s role under the structure of the National Strategic Computing Initiative (NSCI) and the differences between the Exascale Computing Initiative (ECI) and the Exascale Computing Project (ECP). He will include an overview of ECP and holistic co-design, as well as touch on other NSCI/ECI activities relevant to potential interagency collaborations in advanced architectures. This Computing@PNNL Seminar is being hosted by Nathan Baker, Physical and Computational Sciences Directorate.
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A Class of HPCC Framework for Uncertainty and Sensitivity Analysis

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Dr. Devan Ganesh

November 21, 2017
Location: ISB2 Wanapum Room (155)
Time: 10 AM
Presented by: Dr. Devan Ganesh, Professor, College of Engineering & Computational Sciences, Department of Applied Mathematics & Statistics/Computer Science Department, Colorado School of Mines

This talk will consider a class of wave propagation models with aleatoric and epistemic uncertainties. Using mathematically robust parameter estimates, Professor Ganesh will describe the development of high performance and cloud computing (HPCC) offline/online strategies to compute statistical moments of a key quantity of interest in such models. He also will focus on an HPCC framework, a hybrid of reduced order models (ROM) and HPC, that can be used in conjunction with any computational method to simulate a single particle deterministic wave propagation model. This Computing@PNNL Seminar is being hosted by Nathan Baker, Physical and Computational Sciences Directorate.
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Image Deblurring and Video Stabilization of Turbulence Distortion

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Dr. Yifei Lou

November 14, 2017
Location: CSF Darwin Room (1007)
Time: 10 AM
Presented by: Dr. Yifei Lou, Assistant Professor of Mathematics, The University of Texas at Dallas

This talk will focus on “image deblurring,” which often involves solving a numerically ill-conditioned backward-diffusion problem. Professor Lou will detail a direct deblurring method using an explicitly generative model together with sparse characteristics of natural images. With it, a sparse representation of the blurred image can be computed and its coefficients used to combine elements of the original basis, leading to a restored image. She also will examine “imaging through turbulence” and a method that combines Sobolev gradient and image diffusion to reduce the artifacts of blurring and oscillation simultaneously. This Computing@PNNL Seminar is being hosted by Xiu Yang, Physical and Computational Sciences Directorate.
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Recent Advances in Gradient-Based Damage Methods for Fracture and Fragmentation

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Dr. John E. Dolbow

November 06, 2017
Location: ISB1 White Bluffs Room (105)
Time: 11 AM
Presented by: Dr. John E. Dolbow, Professor, Civil and Environmental Engineering, and Director, Computational Mechanics Laboratory, Duke University

Professor Dolbow will discuss a recent method for fracture and fragmentation that builds on other established links between gradient-based damage models and cohesive models of failure. He also will present results for a series of benchmark problems in large-scale dynamic fracture and fragmentation and highlight progress on extended finite element methods to transition from regularized to discontinuous representations of failure surfaces. This Computing@PNNL Seminar is being hosted by Nathan Baker, Physical and Computational Sciences Directorate.
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A Game-Theoretic Approach to Numerical Approximation and Algorithm Design

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Dr. Houman Owhadi

October 30, 2017
Location: ISB2 Wanapum Room (155)
Time: 10 AM
Presented by: Dr. Houman Owhadi, Professor of Applied and Computational Mathematics and Control and Dynamical Systems, California Institute of Technology, Engineering and Applied Science

This talk will examine the interplay between game theory, numerical approximation, and Gaussian process regression. Through examples, Professor Owhadi will illustrate the interface between statistical inference and numerical analysis via multiscale analysis problems, fast solvers design, operator adapted wavelet identification, and computations with dense kernel matrices. This Computing@PNNL Seminar is being hosted by Xiu Yang, Physical and Computational Sciences Directorate.
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Integrated Computational and Experimental Materials Engineering (ICEME) for Vehicle Lightweighting

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Dr. Raja K. Mishra

September 07, 2017
Location: ISB2 Wanapum Room (155)
Time: 9:30 AM
Presented by: Dr. Raja K. Mishra, Technical Fellow, General Motors Research & Development Center

Computational materials engineering tools capable of integrating microstructure-based material and process design with performance-driven structural optimization can significantly enhance manufacturing competitiveness. Thus, the automotive industry is embracing Integrated Computational and Experimental Materials Engineering, or ICEME, tools. Dr. Mishra’s talk will present multiscale computational frameworks involving coupled micro- and macro-scale numerical models for high strength aluminum alloys, advanced high strength steels, and magnesium alloys. This Computing@PNNL Seminar is being hosted by Xiaohua Hu, Physical and Computational Sciences Directorate.
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Capturing Provenance as a Diagnostic Tool for Workflow Performance Evaluation and Optimization

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Dr. Line Pouchard

August 31, 2017
Location: ISB1 White Bluffs Room (105)
Time: 1 PM
Presented by: Dr. Line Pouchard, Senior Researcher, Computational Science Initiative Directorate, Center for Data Driven Discovery (C3D), Brookhaven National Laboratory

In her talk, Dr. Pouchard will demonstrate how provenance is a useful tool for evaluating and optimizing workflow performance in extreme-scale high-performance computing environments. From the Exascale Computing Project CODAR project, she also will present Chimbuko, a framework for analysis and visualization of the provenance of workflow performance that enables exploration of performance metrics data. This Computing@PNNL Seminar is being hosted by Eric Stephan, Physical and Computational Sciences Directorate.
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Predictive Assessment of the Human and Environmental Toxicity of Chemical Substances

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Dr. Gerrit Schüürmann

August 25, 2017
Location: CSF Darwin Room (1007)
Time: Noon
Presented by: Prof. Dr. Gerrit Schüürmann, Head, Department of Chemical Ecotoxicology, UFZ Centre for Environmental Research, and Professor, Technical University of Freiberg

In his talk, Prof. Dr. Gerrit Schüürmann will present the integrated testing strategy, ITS, and respective non-test (in silico) and test (in chemico; in vitro) methods for alternative toxicological assessment of chemical compounds, as well as the roles of chemoavailability and the exposome platform for a molecular-level understanding of chemical toxicity. This Computing@PNNL Seminar is being hosted by Robert Rallo, Physical and Computational Sciences Directorate.
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Mechanics of Cell Interactions with Low-Dimensional Nanomaterials

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Dr. Huajian Gao

July 19, 2017
Location: BSF Crick Room (2008)
Time: 11:30 AM
Presented by: Dr. Huajian Gao, Walter H. Annenberg Professor of Engineering, Brown University

In his talk, Professor Huajian Gao, of Brown University, will examine cell interactions with low-dimensional nanomaterials. Nanomaterials, including various types of nanoparticles, nanowires, nanofibers, nanotubes, and atomically thin plates and sheets, are being produced and released into the environment at a rate of nearly a million tons per year, making it critical to understand the impact of these biological interactions. This Computing@PNNL Seminar is being hosted by Nathan Baker, Physical and Computational Sciences Directorate.
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Trustworthy Data: Multiparty Data Vaults and Data Collaboratives in Justice, Smart Cities and Critical Infrastructure

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Brant Zwiefel

June 23, 2017
Location: ISB2 Wanapum Room (155)
Time: 10:30 AM
Presented by: Brant Zwiefel, Managing Architect and Worldwide Innovation Lead Public Sector and Industries, Microsoft

In his talk, Microsoft’s Brant Zwiefel will will examine the complexities affecting modern information technology systems, specifically at how organizations are leveraging technology innovations like the mobile, social, cloud, and big data to be more connected through systems of engagement that enable organization to better model their environment. Multiparty Data Vaults and Data Collaboratives provide a platform for secure data sharing that span both functions within an organization, as well as across organization boundaries while maintaining data provenance and chain of custody necessary to create, maintain, and enhance trust. This Computing@PNNL Seminar is being hosted by Robert Rallo, Physical and Computational Sciences Directorate.
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Application of Computational Methods in Support of Steel Grade Development

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Dr. Emmanuel De Moor

June 22, 2017
Location: ISB2 Wanapum Room (155)
Time: 10 AM
Presented by: Dr. Emmanuel De Moor, Associate Professor, George Ansell Metallurgical and Materials Engineering Department, Colorado School of Mines

Professor Emmanuel De Moor, of Colorado School of Mines, will explore the need to develop higher-strength steel grades with adequate formability, primarily for the automotive industry, which is continually challenged to achieve vehicle lightweighting without sacrificing occupant protection. His talk will include approaches to alloying, processing, and microstructure formation, as well as applications of computational tools and methods working toward accelerated steel development. This Computing@PNNL Seminar is being hosted by Xiaohua Hu, Physical and Computational Sciences Directorate.
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Optimizing Recursive Task Parallel Programs

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Dr. V.K. Nandivada

June 12, 2017
Location: CSF Darwin Room (1007)
Time: 1 PM
Presented by: Dr. V. Krishna Nandivada, Associate Professor, India Institute of Technology Madras, Department of Computer Science and Engineering

Professor V.K. Nandivada, of IIT Madras, will present a new optimization DECAF that optimizes recursive task parallel programs by reducing the task creation and termination overheads. This DECAF has been implemented in the X10v2.3 compiler and tested over a set of benchmark kernels on two different hardwares, a 16-core Intel and 64-core AMD system, with both achieving considerable speedup. This Computing@PNNL Seminar is being hosted by Sriram Krishnamoorthy, Physical and Computational Sciences Directorate.
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Multiscale Mechanics and Materials Research for Energy Efficiency and Extreme Environments

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Dr. Hussein M. Zbib

April 20, 2017
Location: CSF Darwin Room (1007)
Time: 9:30 AM
Presented by: Dr. Hussein M. Zbib, Professor, Washington State University School of Mechanical and Materials Engineering

Professor Hussein Zbib, of WSU, will provide an overview of research activities focused on a multiscale experimental and computational predictive capability that enables fundamental insights into the performance of new classes of materials with superior properties. This Computing@PNNL Seminar is being co-hosted by Kyoo Sil Choi and Xiaohua Hu, Physical and Computational Sciences Directorate.
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Performance Advantages of a Data-Centric Computer Architecture

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Dr. Kenneth P. Jacobsen

March 23, 2017
Location: ISB2 Wanapum Room (155)
Time: 10 AM
Presented by: Dr. Kenneth P. Jacobsen, Chief Executive Officer, EMU Technology

Dr. Ken Jacobsen, CEO of EMU Technology, will focus on data-centric architectures and introduce a new, highly-scalable partitioned global address space (PGAS) architecture. The PGAS architecture can scale to very large sizes using a shared memory programming model that is relatively invisible to the programmer. In this architecture, the program thread migrates to the data, and data never move, which can result in dramatic performance improvements. This seminar is being hosted by Nathan Baker, Physical and Computational Sciences Directorate.
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Uncertainty Quantification in Computational Models

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Dr. Habib N. Najm

March 16, 2017
Location: CSF Mural Room (1508A)
Time: 10 AM
Presented by: Dr. Habib N. Najm, Distinguished Member, Technical Staff Combustion Research Facility, Reacting Flow Research, Sandia National Laboratories

Dr. Habib Najm, from Sandia, will discuss recent uncertainty quantification, or UQ, developments including the statistical estimation of model error, which is useful for assessment of meaningful predictive uncertainties and for diagnostic purposes in model development. He will examine using multi-level, multi-fidelity methods in the context of both global sensitivity analysis and forward UQ to address the challenge of high dimensionality and computational complexity and will illustrate using these capabilities in the context of targeted model problems. This Frontiers Lecture is being hosted by Alexandre Tartakovsky, Physical and Computational Sciences Directorate.
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The Center for Expanded Data Annotation and Retrieval: Making Data ‘FAIR’

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Dr. Mark A. Musen

March 13, 2017
Location: BSF Crick Room (2008)
Time: 11 AM
Presented by: Dr. Mark A. Musen, Professor, Biomedical Informatics and Biomedical Data Science, and Director, Stanford Center for Biomedical Informatics Research, Stanford University

Dr. Mark Musen, from Stanford University, will discuss his work as the Principal Investigator of Stanford’s Center for Expanded Data Annotation and Retrieval (CEDAR), a center of excellence in the NIH Big Data to Knowledge Program with the goal of enhancing the authoring of experimental metadata to make online data sets more findable, accessible, interoperable, and reusable—or FAIR. He will explain the FAIR principles and how CEDAR’s work may ease access to and reuse of scientific data sets stored in public repositories. This Frontiers Lecture is being hosted by Nathan Baker, Physical and Computational Sciences Directorate.
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Uncertainty Quantification in Multiscale Simulations

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Dr. Nicholas Zabaras

February 10, 2017
Location: ISB2 Wanapum Room (155)
Time: 10 AM
Presented by: Dr. Nicholas Zabaras, Viola D. Hank Professor of Computational Science and Engineering, University of Notre Dame

Dr. Nicholas Zabaras, from Notre Dame, will address two unifying themes typical of multiscale simulations using materials physics as the application domain: 1) the use of surrogate models and 2) stochastic coarse graining (CG). He will advocate data-driven machine learning approaches for both challenges. His talk will examine a Bayesian framework for alloy modeling using the cluster expansion, where he will show the framework’s performance in predicting various thermodynamic properties and will present an assessment of a data-driven, CG atomistic formulation in the context of equilibrium statistical mechanics. This Frontiers Lecture is being hosted by Nathan Baker, Physical and Computational Sciences Directorate.
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Towards a Quantum Future of Computation

Troyer
Dr. Matthias Troyer

January 27, 2017
Location: BSF Crick Room (2008)
Time: 11 AM
Presented by: Dr. Matthias Troyer, Principal Researcher, Microsoft Quantum Architectures and Computation Group

Dr. Matthias Troyer, currently with Microsoft (on leave from the Swiss Federal Institute of Technology ETH Zurich), will examine the roadmap to building universal quantum computers with important real-world applications. He will explain why a quantum computer needs to be not only asymptotically superior but able to solve problems within a limited time that no classical supercomputer can solve and will touch on the steps of quantum software engineering needed to turn a quantum algorithm into a “quantum killer app.” He also will review how quantum algorithms improvements have turned problems in materials science and quantum chemistry to realistic applications of quantum computers with varied research applications. This Frontiers Lecture is being hosted by Nathan Baker, Physical and Computational Sciences Directorate.
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Integrated Computational Materials Engineering

KM
Dr. Karel Matouš

January 10, 2017
Location: CSF Darwin Room (1007)
Time: 11 AM
Presented by: Dr. Karel Matouš, College of Engineering Collegiate Associate Professor of Computational Mechanics and Director, Center for Shock Wave-processing of Advanced Reactive Materials (PSAAP II), University of Notre Dame

Dr. Karel Matouš, from Notre Dame, will present an image-based (data-driven) multiscale framework for modeling the chemo-thermo-mechanical behavior of heterogeneous materials while capturing the large range of spatial and temporal scales. This integrated computational approach for predicting the behavior of complex heterogeneous systems combines macro- and micro-continuum representations with statistical techniques, nonlinear model reduction, and high-performance computing that aims to benefit efforts to develop new multifunctional materials. This Frontiers Lecture is being hosted by Nathan Baker, Physical and Computational Sciences Directorate.
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