Workshops

SIAM-SES 2013

On March 22-24, Oak Ridge National Laboratory and the University of Tennessee hosted the 37th annual meeting of the SIAM Southeastern Atlantic Section. The meeting included approximately 160 registered participants, of which roughly 60 were students and 20 were from ORNL. There were 4 plenary talks, 24 mini-symposium sessions, seven contributed sessions, and a poster session. Awards were given to students for Best Paper and Best Poster presentations. Attendees were also given guided tours of the Graphite Reactor, the Spallation Neutron Source, and the National Center for Computational Science. The meeting was organized by Chris Baker (ORNL), Cory Hauck (ORNL), Jillian Trask (UT), Lora Wolfe (ORNL), and Yulong Xing (ORNL/UT).

SIAM-CSE13

The CSMD had a strong showing at SIAM-CSE13 with over 25 presentations from staff members from the division. This conference is a leading conference in computer science and mathematics, drawing thousands of researchers from across the globe and supported jointly by NSF and DOE. Division scientist organized eight different mini-symposiums with close to a hundred invited speakers in areas of modern libraries (Christopher Baker), implicit methods for Earth system modeling (Kate Evans), nuclear simulations (Bobby Philip), kinetic theory (Cory Hauck), hybrid architecture linear algebra (Ed D'Azevedo), UQ and stochastic inverse problems (Clayton Webster), and Structural Graph Theory, Sparse Linear Algebra, and Graphical Models (Blair Sullivan).

Durmstrang-2

The semi-annual review for the Durmstrang-2 project was held on March 18-19 in Maryland. Durmstrang-2 is a DoD/ORNL collaboration in extreme scale high performance computing. The long term goal of the project is to support the achievement of sustained exascale processing on applications and architectures of interest to both partners. The Durmstrand-2 project is managed from the Extreme Scale Systems Center (ESSC) of CCSD.

Steve Poole, Chief Scientist of CSMD, presented the overview and general status update at the March review. Benchmarks R&D discussion was facilitated by Josh Lothian, Matthew Baker, Jonathan Schrock, and Sarah Powers of ORNL; Languages and Compilers R&D discussion was facilitated by Matthew Baker, Oscar Hernandez, Pavel Shamis, and Manju Venkata of ORNL; I/O and FileSystems R&D discussion was facilitated by Brad Settlemyer of ORNL; Networking R&D discussion was facilitated by Nagi Rao, Susan Hicks, Paul Newman, and Steve Poole of ORNL ; Power Aware Computing R&D discussion was facilitated by Chung-Hsing Shu of ORNL; System Schedulers R&D discussion was facilitated by Greg Koenig and Sarah Powers of ORNL. The topics of discussion during the executive session of the review included continued funding/growth of the program and development of performance metrics for the project.

APS 2013 March Meeting

The American Physical Society (APS) "March" Meeting is the largest physics meeting in the world, focusing on research from industry, universities, and major labs. Participation in this years' meeting held in Baltimore, MD (March 18-22, 2013) by staff members of the Computational Chemical and Materials Sciences (CCMS) Group included 24 different talks.

Monojoy Goswami, Bobby G. Sumpter, "Morphology and Dynamics of Ion Containing Polymers using Coarse Grain Molecular Dynamics Simulation", Talk in Session T32: Charged and Ion Containing Polymers (March 21, 2013) APS National Meeting, Baltimore.

Debapriya Banerjee, Kenneth S. Schweizer, Bobby G. Sumpter, Mark D. Dadmun, "Dispersion of small nanoparticles in random copolymer melts", Talk in Session F32: Polymer Nanocomposites II (March 19, 2013) APS National Meeting, Baltimore.

Rajeev Kumar, Bobby G. Sumpter, S. Michael Kilbey II, "00003 Charge regulation and local dielectric function in planar polyelectrolyte brushes", Talk in Session U32: Charged Polymers and Ionic Liquids (March 21, 2013) APS National Meeting, Baltimore.

Alamgir Karim, David Bucknall, Dharmaraj Raghavan, Bobby Sumpter, Scott Sides, "In-situ Neutron Scattering Determination of 3D Phase-Morphology Correlations in Fullerene -Polymer Organic Photovoltaic Thin Films", Talk in Session Y33: Organic Electronics and Photonics-Morphology and Structure I (March 22, 2013) APS National Meeting, Baltimore.

Geoffrey Rojas, P. Ganesh, Simon Kelly, Bobby G. Sumpter, John Schlueter, Petro Maksymovych," Molecule/Surface Interactions and the Control of Electronic Structure In Epitaxial Charge Transfer Salts", Talk in Session U35: Search for New Superconductors III (March 21, 2013) APS National Meeting, Baltimore.

Geoffrey A. Rojas, P. Ganesh, Simon Kelly, Bobby G. Sumpter, John A. Schlueter, Petro Maksymovich, "Density Functional Theory studies of Epitaxial Charge Transfer Salts", Talk in Session N35: Search for New Superconductors III (March 20, 2013) APS National Meeting, Baltimore.

Arthur P. Baddorf,Qing Li, Chengbo Han, J. Bernholc, Humberto Terrones, Bobby G. Sumpter, Miguel Fuentes-Cabrera, Jieyu Yi, Zheng Gai, Peter Maksymovych, Minghu Pan," Electron Injection to Control Self-Assembly and Disassembly of Phenylacetylene on Gold", Talk in Session C33: Organic Electronics and Photonics - Interfaces and Contacts (March 18, 2013) APS National Meeting, Baltimore.

Mina Yoon, Kai Xiao, Kendal W. Clark, An-Ping Li, David Geohegan, Bobby G. Sumpter, Sean Smith, "Understanding the growth of nanoscale organic semiconductors: the role of substrates", Talk in Session Z33: Organic Electronics and Photonics - Morphology and Structure II (March 22, 2013) APS National Meeting, Baltimore.

Chengbo Han, Wenchang Lu, Jerry Bernholc, Miguel Fuentes-Cabrera, Humberto Terrones, Bobby G. Sumpter, Jieyu Yi, Zheng Gai, Arthur P. Baddorf, Qing Li,. Peter Maksymovych, Minghu Pan, "Computational Study of Phenylacetylene Self-Assembly on Au(111) Surface", Talk in Session C33: Organic Electronics and Photonics - Interfaces and Contacts (March 18, 2013) APS National Meeting, Baltimore.

Jaron Krogel, Jeongnim Kim, David Ceperley "Prospects for efficient QMC defect calculations: the energy density applied to Ge self-interstitials", Talk in Session J24: Quantum Many-Body Systems and Methods I (March 19, 2013) APS National Meeting, Baltimore.
Kendal Clark, Xiaoguang Zhang, Ivan Vlassiouk, Guowei He,Gong Gu, Randall Feenstra, An-Ping Li, "Mapping the Electron Transport of Graphene Boundaries Using Scanning Tunneling Potentiometry", Talk in Session G6: CVD Graphene - Doping and Defects (March 19, 2013) APS National Meeting, Baltimore.

Gregory Brown, Donald M. Nicholson, Markus Eisenbach, Kh. Odbadrakh "Wang-Landau or Statistical Mechanics", Talk in Session G6: Equilibrium Statistical Mechanics, Followed by GSNP Student Speaker Award (March 18, 2013) APS National Meeting, Baltimore.
Don Nicholson, Kh. Odbadrakh,German Samolyuk, G. Malcolm Stocks," Calculated magnetic structure of mobile defects in Fe", Session Y16: Magnetic Theory II (March 22, 2013) APS National Meeting, Baltimore.

Khorgolkhuu Odbadrakh, Don Nicholson, Aurelian Rusanu, German Samolyuk, Yang Wang, Roger Stoller, Xiaoguang Zhang, George Stocks, "Coarse graining approach to First principles modeling of structural materials", Session A43: Multiscale modeling--Coarse-graining in Space and Time I (March 18, 2013) APS National Meeting, Baltimore.

M. G. Reuter & P. D. Williams, "The Information Content of Conductance Histogram Peaks: Transport Mechanisms, Level Alignments, and Coupling Strengths" Talk in Session R43: Electron Transfer, Charge Transfer and Transport Session, (March 20,2013) APS National Meeting, Baltimore.

Paul R. C. Kent, Panchapakesan Ganesh, Jeongnim Kim, Mina Yoon, Fernando Reboredo, "Binding and Diffusion of Li in Graphite: Quantum Monte Carlo Benchmarks and validation of Van der Waals DFT" Talk in Session A5: Van der Waals Bonding in Advanced Materials - Materials Behavior, (March 18, 2013) APS National Meeting, Baltimore.

Peter Staar, Thomas Maier, Thomas Schulthess, "DCA+: Incorporating self-consistently a continuous momentum self-energy in the Dynamical Cluster Approximation" Talk in Session N24, APS National Meeting,Baltimore.

Thomas Maier, Peter Hirschfeld, Douglas Scalapino, Yan Wang, Andreas Kreisel, "Pairing strength and gap functions in multiband superconductors: 3D effects" Talk in Session G37: Electronic Structute Methods II, (March 20, 2013) APS National Meeting, Baltimore.
Thomas Maier, Yan Wang, Andreas Kreisel, Peter Hirschfeld, Douglas Scalapino, "Spin fluctuation theory of pairing in AFe2As2" Talk in Session G37: Electronic Structure Methods II,(March 20, 2013), APS National Meeting, Baltimore.

Peter Hirschfeld, Andreas Kreisel, Yan Wang, Milan Tomic, Harald Jeschke, Anthony Jacko, Roser Valenti, Thomas Maier, Douglas Scalapino, "Pressure dependence of critical temperature of bulk FeSe from spin fluctuation theory" Talk in Session G37: Electronic Structure Methods II (March 20, 2013), APS National Meeting, Baltimore.

Markus Eisenbach, Junqi Yin, Don M. Nicholson, Ying Wai Li, "First principles calculation of finite temperature magnetism in Ni", Talk in Session C17: Magnetic Theory I (March 18, 2013), APS National Meeting, Baltimore.

Madhusudan Ojha, Don M. Nicholson, Takeshi Egami, "Ab-initio atomic level stresses in Cu-Zr crystal, liquid and glass phases", Talk in Session G42: Focus Session: Physics of Glasses and Viscous Liquids I (March 19, 2013), APS National Meeting, Baltimore.
Junqi Yin, Markus Eisenbach, Don Nicholson, "Spin-lattice coupling in BCC iron", Talk in Session T39: Metals Alloys and Metallic Structures (March 21, 2013), APS National Meeting, Baltimore.

German Samolyuk, Yuri Osetsky, Roger Stoller, Don Nicholson, George Malcolm Stocks, "The modification of core structure and Peierls barrier of 1/2$<111>$ screw dislocation in bcc Fe in presence of Cr solute atoms", Talk in Session T39: Metals Alloys and Metallic Structures (March 21, 2013), APS National Meeting, Baltimore.