United States Department of Energy Office of Science

2014 Scientific Discovery through Advanced Computing (SciDAC-3) Principal Investigator Meeting

Sponsored by the U.S. Department of Energy,
Office of Advanced Scientific Computing Research
Omni Shoreham Hotel
Washington, DC
July 30 - August 1, 2014

Posters

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Poster Title
Author(s)
Location
Project Title
Ab Initio Path Integral Molecular Dynamics Study of Liquid Water via van der Waals Inclusive Hybrid Density Functional Theory (914 KB PDF)
R. DiStasio Jr., B. Santra, M. Ceriotti, R. Car
9
Advanced Modeling of Ions in Solutions, on Surfaces, and in Biological Environments
The Importance of Exact Exchange and van der Waals Interactions in Modeling X-Ray Absorption / Emission and Photon-Emission Spectra of Water and Aqueous Solution (1.69 MB PDF)
F. Wu, A. Bankura, C. Swartz, B. Santra, R. DiStasio Jr., M. Klein, X. Wu
29
Advanced Modeling of Ions in Solutions, on Surfaces, and in Biological Environments
Recent and ongoing developments and applications of TDDFT for large molecular and materials systems (697 KB PDF)
S. Tussupbayev, N. Govind, C. Yang, C. Cramer
16
Charge Transfer and Charge Transport in Photoactivated Systems: Developing Electron-Correlated Methods for Excited State Structure and Dynamics in the NWChem Software Suite
Large scale parallel multireference wave function methods: development and implementation in NWChem (831 KB PDF)
D. Ma, W. Jong, G. Manni, J. Olsen, L. Gagliardi
20
Charge Transfer and Charge Transport in Photoactivated Systems: Developing Electron-Correlated Methods for Excited State Structure and Dynamics in the NWChem Software Suite
Computational techniques for accelerating quantum molecular dynamics simulation of the solid electrolyte interface (SEI) in Li-ion batteries (1.44 MB PDF)
L. Lin, C. Yang, W. Hu, G. Zhang, M. Jacquelin, E. Vecharynski, J. Pask, E. Draeger
37
Discontinuous Methods for Accurate, Massively Parallel Quantum Molecular Dynamics: Lithium Ion Interface Dynamics From First Principles
Lithium Ion Solvation and Diffusion in Bulk Organic Electrolytes from First Principles Molecular Dynamics (2.33 MB PDF)
M. Ong, V. Lordi, E. Draeger, J. Pask
62
Discontinuous Methods for Accurate, Massively Parallel Quantum Molecular Dynamics: Lithium Ion Interface Dynamics From First Principles
Critical Current in Various Pinning Landscapes (3.26 MB PDF)
A. Glatz, I. Aronson, G. Crabtree, A. Koshelev, I. Sadovsky, D. Karpeev, C. Phillips
63
OSCon -- Optimizing SuperConductor Transport Properties Through Large-Scale Simulation
Iterative unstructured-mesh Ginzburg-Landau solver on MPI clusters (5.44 MB PDF)
D. Karpeev, I. Aronson, G. Crabtree, A. Glatz, A. Koshelev, T. Munson, G. Kimmel
63
OSCon -- Optimizing SuperConductor Transport Properties Through Large-Scale Simulation
OSCon: Detecting Vortices in a Structured Finite Element Model of High-Temperature Superconductors (10.14 MB PDF)
C. Phillips, T. Peterka, D. Karpeev, A. Glatz
6
OSCon -- Optimizing SuperConductor Transport Properties Through Large-Scale Simulation
New algorithms and improvements to the BerkeleyGW excited state code (625 KB PDF)
J. Chelikowsky, A. Canning, J. Deslippe, F. Jornada, S. Louie, J. Neaton, J. Lischner, F. Liu, D. Qiu, J. Sousa, S. Sharifzadeh, D. Vigil-Fowler, C. Yang
44
Scalable Computational Tools for Discovery and Design – Excited State Phenomena in Energy Materials
Theoretical developments and applications in excited-state calculations (1.35 MB PDF)
J. Chelikowsky, J. Deslippe, F. Jornada, S. Louie, J. Neaton, J. Lischner, F. Liu, D. Qiu, J. Sousa, S. Sharifzadeh, D. Vigil-Fowler, C. Yang
5
Scalable Computational Tools for Discovery and Design – Excited State Phenomena in Energy Materials
Active space-based spin-flip methods for strongly correlated systems: Method development and phenomenological extensions
N. Mayhall, M. Head-Gordon
50
Simulating The Generation, Evolution and Fate of Electronic Excitations in Molecular and Nanoscale Materials With First Principles Methods
Complex basis sets for metastable electronic states of molecules (947 KB PDF)
A. White, B. McCurdy, M. Head-Gordon
64
Simulating The Generation, Evolution and Fate of Electronic Excitations in Molecular and Nanoscale Materials With First Principles Methods
A sinc DVR grid-orbital hybrid basis for electronic structure (163 KB PDF)
J. Jones, D. Haxton
68
Simulating The Generation, Evolution and Fate of Electronic Excitations in Molecular and Nanoscale Materials With First Principles Methods
Predictive Computing for Condensed Matter: Overview (1.02 MB PDF)
S. Hirata
53
Predictive Computing for Condensed Matter
Combining QMC and Tensor Networks as a route toward predictive computing (1.07 MB PDF)
B. Clark, H. Changlani
12
Predictive Computing for Condensed Matter
Development of a Multiscale Global Climate Model with Adapative Mesh Refinement (5.56 MB PDF)
P. Colella, H. Johansen, E. English, P. McCorquodale, P. Ullrich, W. Collins, J. Benedict, J. Johnson, C. Jablonowski, J. Ferguson
4
Multiscale Methods for Accurate, Efficient, and Scale-Aware Models of the Earth System
PISCEES: Development of the FELIX Dynamical Cores for Land Ice Modeling (1.59 MB PDF)
M. Perego, I. Kalashnikova, A. Salinger, M. Eldred, J. Jakeman, R. Tuminaro, S. Price, M. Hoffman, B. Lipscomb, M. Gunzburger, L. Ju, Wei Leng
18
Predicting Ice Sheet and Climate Evolution at Extreme Scales PISCEES
PISCEES: Whole-continent Antarctica simulations using the BISICLES AMR ice-sheet model coupled with the POP2x ocean model
D. Martin
18
Predicting Ice Sheet and Climate Evolution at Extreme Scales PISCEES
PISCEES: Synthesis of approaches for quantifying uncertainties in ice sheet contribution to sea-level rise (8.75 MB PDF)
C. Jackson, M. Eldred, P. Heimback, J. Jakeman, I. Kalashnikova, M. Perego, S. Price, A. Salinger, G. Stadler
65
Predicting Ice Sheet and Climate Evolution at Extreme Scales PISCEES
PISCEES: Validation and verification software for a robust evaluation of continental-scale ice sheet models (3.14 MB PDF)
K. Evans, P. Worley, A. Boghozian, M. Norman, S. Price, J. Fyke, M. Vizcaino
65
Predicting Ice Sheet and Climate Evolution at Extreme Scales PISCEES
Intersection of Distributed Meshes for Multi-Tracer Transport Schemes (1.91 MB PDF)
I. Grindeanu, K. Peterson, T. Tautges, M. Taylor, P. Worley
15
Applying Computationally Efficient Schemes for BioGeochemical Cycles ACES4BGC
Computational Challenges Posed by Simulating Complex Ecosystems and Large Numbers of Tracers in Earth System Models (1.39 MB PDF)
P. Cameron-Smith
36
Applying Computationally Efficient Schemes for BioGeochemical Cycles ACES4BGC
Fusion Plasma Science from Large Scale ab initio XGC1 Simulation (1.05 MB PDF)
C.S. Chang, S. Ku, R. Hager, J. Lang, S. Janhunen, S. Ethier, S. Parker, Y. Chen, W. Wan, M. Greenwald, G. Tynan, A. Kritz
35
Center for Edge Physics Simulation EPSI
Algorithm and Performance Enhancements in XGC1 (794 KB PDF)
M. Adams, E. D’Azevedo, C. Chang, R. Hager, J. Hesthaven, S. Janhunen, S. Ku, J. Lang, B. Wang, P. Worley
35
Center for Edge Physics Simulation EPSI
Data Management and Uncertainty Quantification for EPSI (3.73 MB PDF)
R. Moser, M.Greenwald, M. Parashar, S. Klasky
2
Center for Edge Physics Simulation EPSI
EPSI Meshing Developments (748 KB PDF)
B. Ball, R. Hager, S. Ku, M. Shephard, F. Zhang
2
Center for Edge Physics Simulation EPSI
Large-Scale Atomistic Simulations of Helium-Irradiated Tungsten
K. Hammond, B. Wirth
17
Plasma Surface Interactions: Bridging from the Surface to the Micron Frontier through Leadership Class Computing
Data Visualization/Analysis and Performance Support In The XOLOTL Plasma Surface Interactions Model (659 KB PDF)
J. Billings, S. Blondel, C. Jernigan, J. Meredith, P. Roth
17
Plasma Surface Interactions: Bridging from the Surface to the Micron Frontier through Leadership Class Computing
UQ: Uncertainty Quantification for Xolotl (774 KB PDF)
S. Blondel, C. Jernigan, D. Higdon, O. Knio, H. Najm, K. Sargsyan, J. Billings
14
Plasma Surface Interactions: Bridging from the Surface to the Micron Frontier through Leadership Class Computing
XOLOTL: A Plasma Surface Interactions Simulator (553 KB PDF)
J. Billings, S. Blondel, C. Jernigan, A. Belt, D. Bernholdt, D. Higdon, O. Knio, A. McCaskey, J. Meredith, H. Najm, P. Roth, K. Sargsyan, B. Wirth, T. Yamaguchi-Phillips
14
Plasma Surface Interactions: Bridging from the Surface to the Micron Frontier through Leadership Class Computing
Advanced Computation for High Intensity Accelerators (1.49 MB PDF)
P. Spentzouris, J. Cary, W. Mori, C. Ng, E. Ng, C. Simmons, J.-L. Vay, S. Wild
41
Community Project for Accelerator Science and Simulation ComPASS
Advanced Computational Tools for High Energy Accelerators (1.77 MB PDF)
P. Spentzouris, J. Cary, W. Mori, C. Ng, E. Ng, C. Simmons, J.-L. Vay, S. Wild
28
Community Project for Accelerator Science and Simulation ComPASS
Multi-scale Lattice Field Theory in SciDAC Software (1.08 MB PDF)
R. Brower
55
Searching for Physics Beyond the Standard Model: Strongly-Coupled Field Theories at the Intensity and Energy Frontiers
All mode averaging and calculations of the muon anomalous magnetic moment, g-2 (1.45 MB PDF)
T. Blum, T. Izubuchi
25
Searching for Physics Beyond the Standard Model: Strongly-Coupled Field Theories at the Intensity and Energy Frontiers
Computational Cosmology at Extreme Scale with HACC (400 KB PDF)
H. Finkel, N. Frontiere, S. Habib, K. Heitmann, E. Kovacs, N. Li, A. Pope, S. Rangel
43
Computation-Driven Discovery for the Dark Universe
Simulating the Lyman-α Forest with Nyx (1.10 MB PDF)
Z. Lukić, C. Stark, P. Nugent, M. White, A. Almgren
30
Computation-Driven Discovery for the Dark Universe
Advanced compilation techniques, architectures and algorithms for Nuclear Physics calculations (528 KB PDF)
F. Winter, B. Joó, R. Edwards, D. Richards
39
Computing Properties of Hadrons, Nuclei and Nuclear Matter from Quantum Chromodynamics
Lattice QCD, Charge Fluctuations, and Bootstrap Algebraic Multigrid (5.31 MB PDF)
C. Schroeder, R. Soltz
67
Computing Properties of Hadrons, Nuclei and Nuclear Matter from Quantum Chromodynamics
Large-Scale Molecular Dynamics Simulations of Nuclear Pasta (2.74 MB PDF)
A. Schneider, C. Horowitz, M. Caplan, D. Berry
54
Nuclear Computational Low-Energy Initiative NUCLEI
NUCLEI advances through INCITE (1.44 MB PDF)
H. Nam, J. Carlson, G. Hagen, P. Maris, P. Navrátil, W. Nazarewicz, J. Vary
54
Nuclear Computational Low-Energy Initiative NUCLEI
Multi-Dimensional Superfluid-Density-Functional Approach to Spontaneous Fission
S. Ahmed
13
Nuclear Computational Low-Energy Initiative NUCLEI
A Bayesian Approach for Parameter Estimation and Prediction using a DFT Model for Binding Energies (1.61 MB PDF)
D. Higdon, J. McDonnell, N. Schunck, J. Sarich, S. Wild, W. Nazarewicz
13
Nuclear Computational Low-Energy Initiative NUCLEI
Wick Contractions for Nucleon-Nucleon Scattering and Matrix Elements (629 KB PDF)
E. Berkowitz, T. Kurth, M. Strother
52
A Multi-Scale Approach to Nuclear Structure and Reactions: Forming the Computational Bridge between Lattice QCD and Nonrelativistic Many-Body Theory CalLAT
Bootstrap Algebraic Multigrid and Lattice QCD (508 KB PDF)
E. Berkowitz, R. Falgout, C. Schroeder
52
A Multi-Scale Approach to Nuclear Structure and Reactions: Forming the Computational Bridge between Lattice QCD and Nonrelativistic Many-Body Theory CalLAT
High-Performance I/O: HDF5 for Lattice QCD (321 KB PDF)
T. Kurth, A. Sarje, A. Pochinsky, S. Syritsyn, A. Walker-Loud
24
A Multi-Scale Approach to Nuclear Structure and Reactions: Forming the Computational Bridge between Lattice QCD and Nonrelativistic Many-Body Theory CalLAT
Nuclear Parity Violation from Lattice QCD (506 KB PDF)
E. Berkowitz, T. Kurth, A. Walker-Loud
24
A Multi-Scale Approach to Nuclear Structure and Reactions: Forming the Computational Bridge between Lattice QCD and Nonrelativistic Many-Body Theory CalLAT
Accelerating Science Discovery Across Office of Science Apps (1.29 MB PDF)
NERSC
33
NERSC
Using the Network to Optimize Data Transfers for Science (2.27 MB PDF)
ESNet
34
ESNet
SciDAC on the Leadership Computing Facility (705 KB PDF)
Leadership Computing Facility
57
LCF (ALCF and OLCF)
Scientific Challenges at the Leadership Computing Facility over Next Decade (882 KB PDF)
Leadership Computing Facility
60
LCF (ALCF and OLCF)
SUPER Performance Auto-Tuning and MPAS-Ocean Optimization (1.23 MB PDF)
M. Hall, K. Huck, J. Hollingsworth, L. Oliker, A. Malony, S. Moore, A. Sarje, S. Shende, S. Song, S. Williams, P. Worley
38
SUPER
Multiobjective Optimization of Power, Energy, Performance, and Resilience (1.40 MB PDF)
P. Balaprakash, P. Hovland, S. Wild, R. Chen, J. Hollingsworth, A. Tiwari
51
SUPER
SUPER Power Awareness for HPC (5.08 MB PDF)
L. Carrington, A. Tiwari, R. Fowler, H. McCraw, S. Moore, R. Long
10
SUPER
SUPER Engagement: Activities and Impacts (991 KB PDF)
 
3
SUPER
R&D Effort Towards Geant4 Re-engineering (1.09 MB PDF)
B. Norris, P. Ruth, R. Fowler, P. Diniz, R. Lucas, M. Asai, A. Dotti, R. Mount, P. Canal, D. Elvira, S. Jun, J. Kowalkowski, M. Paterno, R. Roser
1
SUPER
Resilience Assessment and Enhancement (4.49 MB PDF)
P. Diniz, B. Lucas, G. Bosilca, T. Herault, C. Liao, B. Supinski, T. Gamblin, K. Mohror, D. Quinlan, G. Gopalakrishnan
61
SUPER
Visualization and Analysis on Multi-/Many-Core Architectures (788 KB PDF)
C. Sewell, L. Lo, J. Patchett, J. Ahrens
32
SDAV
Transforming VisIt for Multicore / Manycore Architectures (912 KB PDF)
E. Brugger, C. Christensen, J. Meredith, D. Pugmire, K. Moreland, B. Geveci, C. Sewell
32
SDAV
Scalable Visualization, Query, and I/O for Particle Accelerator Simulations using Warp (16.76 MB PDF)
O. Rübel, B. Loring, J. Vay, D. Grote, C. Geddes, H. Krishnan, A. Romosan, K. Wu, Prabhat, A. Shoshani, W. Bethel
19
SDAV
Parallel in situ Algorithm for Efficient Ice Calving Detection (3.41 MB PDF)
X. Zou, S. Byna, H. Johansen, D. Martin, N. Samatova, A. Shoshani, J. Wu
19
SDAV
Meshing the Universe: In Situ Voronoi and Delaunay Tessellation (5.10 MB PDF)
T. Peterka, D Morozov, J. Kwan, A. Pope, H. Finkel, K. Heitmann, S. Habib, G. Zagaris, B. Geveci, W. Liao, A. Choudhary
58
SDAV
ParaView Catalyst: Scalable In Situ Analysis and Visualization (1.46 MB PDF)
K. Moreland, J. Ahrens, A. Bauer, B. Geveci
21
SDAV
Visualizing Variance and Predictive Uncertainty in Flow Ensembles (596 KB PDF)
H. Obermaier, K. I. Joy
45
SDAV
Vector Field Data Summarization and Exploration (1.53 MB PDF)
H. Shen, T. Lee, A. Chaudhuri, K. Lu, T. Peterka
27
SDAV
I/O characterization of large-scale applications with Darshan (749 KB PDF)
P. Carns, R. Ross
49
SDAV
ADIOS: Creating a sustainable I/O framework (2.13 MB PDF)
S. Klasky, Q. Liu, N. Podhorszki, M. Parashar, G. Eisenhauer, K. Schwan, M. Wolf, N. Samatova, T. Kurc, J. Saltz
11
SDAV
Online Analytics for Complex Simulation Workflows using DataSpaces (727 KB PDF)
T. Jin, F. Zhang, Q. Sun, H. Bui, M. Parashar, H. Yu, S. Klasky, N. Podhorszki, H. Abbasi
11
SDAV
Accelerating I/O and Analytics at Extreme Scales (2.89 MB PDF)
V. Vishwanath, M. Hereld, J. Insley, M. Papka
42
SDAV
SDAV Outreach at the Argonne Leadership Computing Facility
M. Papka
42
SDAV
Sandia Software Enabling Extreme-Scale Uncertainty Quantification (6.81 MB PDF)
M. Eldred, B. Debusschere, K. Chowdhary, J. Jakeman, H. Najm, C. Safta, K. Sargsyan
56
QUEST
An Overview of Select UQ Algorithms and their Utility in Applications (368 KB PDF)
H. Najm, M. Eldred, B. Debusschere, K. Chowdhary, J. Jakeman, C. Safta, K. Sargsyan
56
QUEST
Model Adaptation in Uncertainty Quantification
Roger Ghanem
59
QUEST
Hierarchical Sparse Adaptive Sampling in High Dimensional Design and Parametric Spaces (297 KB PDF)
J. Winokur, O. Le Maître, O. Knio
59
QUEST
Quantifying Uncertainty with GPM/SA Recent Application-Focused Extensions (731 KB PDF)
D. Higdon, J. Gattiker
8
QUEST
The QUESO Parallel Library for Uncertainty Quantification in Large-Scale Models (578 KB PDF)
C. Simmons, R. Moser, O. Ghattas
40
QUEST
Accelerating Bayesian inference with computationally intensive models, with application to Pine Island Glacier (1.49 MB PDF)
P. Conrad, P. Heimbach, Y. Marzouk, N. Pillai, A. Smith
46
QUEST
FASTMath Structured Mesh Technologies
P. Colella
66
FASTMATH
FASTMath Unstructured Meshing Techniques (1.92 MB PDF)
B. Ball, B. Bihari, K. Devine, L. Diachin, D. Ibanez, K. Jansen, J. Jiao, V. Leung, Q. Lu, V. Mahadevan, O. Sahni, E. Seol, M. Shephard, C. Smith, P. Wilson
31
FASTMATH
FASTMath Partitioning and Task Placement (284 KB PDF)
K. Devine, G. Diamond, D. Ibanez, V. Leung, A. Prokopenko, S. Rajamanickam, M. Shephard, C. Smith
31
FASTMATH
FASTMath Iterative Solver Technologies (2.63 MB PDF)
 
48
FASTMATH
FASTMath Direct Solver Technologies (1.44 MB PDF)
J. Demmel, S. Li, F. Rouet, P. Ghyseles
22
FASTMATH
FASTMath Nonlinear and ODE Solver Technologies (603 KB PDF)
C. Woodward, D. Reynolds, A. Salinger
26
FASTMATH
FASTMath Unstructured Mesh Solver Interactions (1.06 MB PDF)
I. Grindeneau, K. Jansen, V. Mahadevan, B. Matthews, M. Rasquin, M. Shephard
23
FASTMATH
Construction of explicit (PETSc) sparse matrices from (Chombo) AMR grid hierarchies (253 KB PDF)
M. Adams
23
FASTMATH
FASTMath Component-Based Unstructured Mesh Simulation Workflows (1.09 MB PDF)
M. Bloomfield, B. Granzow, G. Hansen, D. Ibanez, J. Ostien, S. Seol, M. Shephard, C. Smith
47
FASTMATH
FASTMath Eigensolver Technologies
E. Vecharynski, M. Shao, M. Aktulga, C. Yang, E. Ng
7
FASTMATH