(I) Invited Talks
Click on the Session ID to access Abstract
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Plenary I & II
Monday 31 October: 9:15 and 10:30 am (Tennessee Ballrooms 3&4)
Chairperson: Malcolm Stocks |
ID |
Time |
Title |
First Name |
Last Name |
Affiliation |
Plenary I |
9:15a |
Physics on the Femto-Second Time Scale: Analysis and Control of Electronic Motion |
E.K.U. |
Gross |
Max Planck Institute, Halle, Germany |
Plenary II |
10:30a |
On the Future of High Performance Computing: How to Think for Peta and Exascale Computing |
Jack |
Dongarra |
UT/ORNL, Oak Ridge, USA, Knoxville, USA |
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Plenary III, IV, V, and VI
Tuesday 1 October: 8:30, 9:15, and 10:30 (Tennessee Ballrooms 3&4)
Chairperson: Loukas Petridis, Martin Savage, Thomas Maier, Witold Nazarewicz |
ID |
Time |
Title |
First Name |
Last Name |
Affiliation |
Plenary III |
8:30a |
Computational Physics of Biomolecules |
Jeremy |
Smith |
ORNL, Oak Ridge, USA |
Plenary IV |
9:15a |
Hadronic Physics from Lattice QCD |
Kostas |
Orginos |
College of William & Mary, USA |
Plenary V |
10:30a |
Quantum Monte Carlo in Condensed Matter Physics: Past, Present, and Future |
Richard |
Scalettar |
Univ. of California, Davis, USA |
Plenary VI |
2:15p |
Recent Advances in Quantum Monte Carlo for Nuclei and Cold Atoms |
Joseph |
Carlson |
Los Alamos National Laboratory, USA |
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Plenary VII
Wednesday 2 November: 8:30 am (Tennessee Ballrooms 3&4)
Chairperson: Joan Adler |
ID |
Time |
Title |
First Name |
Last Name |
Affiliation |
| Plenary VII |
8:30a |
African School on Electronic Structure Methods and Applications (ASESMA) |
Richard |
Martin |
Illinois and Stanford, USA |
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Plenary VIII , IX, AND X
Thursday 3 November: 8:30, 9:15, and 2:15 Tennessee Ballrooms 3&4)
Chairperson: Tony Mezzacappa, Balazs Ujfalussy |
ID |
Time |
Title |
First Name |
Last Name |
Affiliation |
| Plenary VII |
8:30a |
Extreme Data-Intensive Scientific Computing |
Alex |
Szalay |
Johns Hopkins Univ., Maryland, USA |
| Plenary IX |
9:15a |
Coupling the Simulation of Electrons with Simulations of Ions |
David |
Ceperley |
Univ. of Illinois, Urbana–Champaign, USA |
| Plenary X |
2:15p |
Petascale High-Fidelity Simulations of Turbulent Reactive Flows: Challenges and Opportunities |
Jacqueline |
Chen |
Sandia National Laboratory, USA |
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Presentation of the Young Scientist Award
Monday 31 October: 2:15 pm - 3:00 pm (Tennessee Ballrooms 3&4)
Chairperson: Alex Hansen |
ID |
Time |
Title |
First Name |
Last Name |
Affiliation |
| IUPAP YSA |
2:15p |
IUPAP: Thermodynamic and kinetic effects in nano-catalysts |
Stefano |
Curtarolo |
Duke University, USA |
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Oral Session 1.1.1 Materials /Condensed Matter Theory and Nano Science: General
Monday 31 October: 3:15 pm - 5:15 pm (Mountainview C&D)
Chairperson: Markus Eisenbach |
ID |
Time |
Title |
First Name |
Last Name |
Affiliation |
| 1.1.1a |
3:15p |
Simulating metal oxides and their heterointerfaces with screened hybrid
density functional theory |
Fadwa |
El-Mellouhi |
Texas A&M University at Qatar |
| 1.1.1b |
3:35p |
Ab initio molecular dynamics study of diffusion mechanism in liquid B_2O_3 under pressure |
Satoshi |
Ohmura |
Department of Physics Kumamoto University, Japan |
| 1.1.1c |
3:55p |
Numerical closure for chemically reacting systems with lateral interactions |
Giacomo |
Mazzi |
Scientific Computing, Dept. Computer Science, K.U. Leuven, Belgium |
| 1.1.1d |
4:15p |
Molecular dynamics simulation of phonon transport in the Green-Kubo formalism of thermal conductivity |
Hideo |
Kaburaki |
Japan Atomic Energy Agency, Japan |
| 1.1.1e |
4:35p |
Estimation of Ground Behavior Using Kalman Filter Finite Element Method |
Masahide |
Nakatani |
Chuo University, China |
| 1.1.1f |
4:55p |
Enumeration of isopointal sets as subspaces for structural search |
Toby |
Hudson |
School of Chemistry, The University of Sydney, Australia |
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Oral Session 1.1.2 Materials /Condensed Matter Theory and Nano Science: General
Thursday 3 November: 10:30 am - 12:45 pm (Mountainview C&D)
Chairperson: Jianxin Zhong |
ID |
Time |
Title |
First Name |
Last Name |
Affiliation |
1.1.2a |
10:30a (I) |
Path integral single sweep method for quantum free energy reconstruction |
Sara |
Bonella |
University of Rome, Italy |
1.1.2b |
11:00a |
Ab initio molecular dynamics simulations of liquid and amorphous silica using Chebyshev-filtered subspace iterations |
Minjung |
Kim |
The University of Texas at Austin, USA |
1.1.2c |
11:20a
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Correction to the Wills-Harrison approach: Influence on the Fe-based liquid alloys thermodynamics |
Nikolay |
Dubinin |
Russian Academy of Sciences, Ekaterinburg, Russia
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1.1.2d |
11:40a |
Routines for basic tests of atomistic potentials with universal interface |
Bohumir |
Jelinek |
Mississippi State University, USA |
1.1.2e |
12:00p |
Ab initio theory of paramagnons in the normal state of unconventional superconductors |
Pawel |
Buczek |
Max Planck Institute of Microstructure Physics, Germany |
1.1.2f |
12:20p |
Spin waves in the classical Heisenberg antiferromagnet on the Kagome lattice |
Stefan |
Schnabel |
University of Georgia, USA |
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Oral Session 1.1.3 Materials /Condensed Matter Theory and Nano Science: General
Thursday 3 November: 10:30 am - 12:45 pm (Gardenview A&B)
Chairperson: Claudia Troparevsky |
ID |
Time |
Title |
First Name |
Last Name |
Affiliation |
1.1.3a |
10:30a (I) |
Into the origin of optical activity of carbon nanotubes |
Cecilia
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Noguez |
Universidad Nacional Autonoma, Mexico |
1.1.3b |
11:00a (I) |
Monte Carlo Simulation of Secondary Electron Emission from Dielectric Targets |
Maurizio |
Dapor |
Fondazione Bruno Kessler, Trento, Italy |
1.1.3c |
11:30a (I) |
Graphene and its unconventional plasmon properties: A combined theoretical and experimental study |
Juan |
Idrobo |
ORNL, Oak Ridge, USA |
1.1.3d |
12:00p |
First-principles simulations of exciton diffusion in organic semiconductors |
Gang |
Lu |
California State University Northridge, USA |
1.1.3e |
12:20p |
The Time Dependent Schrodinger Equation: a multiresolution approach |
Nicholas |
Vence |
University of Tennessee, USA |
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Oral Session 1.2.1 Catalysis and Renewable Energy
Wednesday 2 November: 10:30 am - 12:45 pm (Tennessee Ballrooms 3&4)
Chairperson: M. Claudia Troparevsky |
ID |
Time |
Title |
First Name |
Last Name |
Affiliation |
1.2.1a |
10:30a (I) |
First principles simulations of materials and processes in photo- and electro-catalysis |
Annabella |
Selloni |
Princeton University, USA |
1.2.1b |
11:00a (I) |
Catalysis, Energy Storage, and Carbon Capture from a Computational Perspective |
De-en |
Jiang |
ORNL, Oak Ridge, USA |
1.2.1c |
11:30a (I) |
Advances and Challenges in Computational Catalysis |
Lars |
Grabow |
University of Houston, USA |
1.2.1d |
12:00p |
Nanoscale metal hydrides for hydrogen storage: effects of size and composition |
Lucas |
Wagner |
University of Illinois, USA |
1.2.1e |
12:20p |
Cluster Structure Selection Based on Highest Electron Affinity: The Case of TiO2 Clusters |
Noa |
Marom |
UT-Austin, USA |
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Oral Session 1.3.1 Nuclear Materials
Monday 31 October: 11:15 am - 12:45 pm (Gardenview A&B)
Chairperson: Roger Stoller |
ID |
Time |
Title |
First Name |
Last Name |
Affiliation |
1.3.1a |
11:15a (I) |
Interatomic Forces. Practical Methods Beyond EAM |
Graeme |
Ackland |
University of Edinburgh, UK |
1.3.1b |
11:45a (I) |
Stochastic methods for diffusion-reaction simulations of irradiated materials |
Vasily |
Bulatov |
Lawrence Livermore National Laboratory, USA |
1.3.1c |
12:15p (I) |
The influence of interface sink strength on the reduction of radiation-induced defect concentrations and fluxes in materials with large interface area per unit volume |
Michael |
Demkowicz |
Massachusetts Institute of Technology, USA |
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Oral Session 1.3.2 Nuclear Materials
Monday 31 October: 3:15 pm - 5:15 pm (Gardenview A&B)
Chairperson: Bill Weber |
ID |
Time |
Title |
First Name |
Last Name |
Affiliation |
1.3.2a |
3:15p (I) |
The unreasonable effectiveness of mathematical models for nuclear materials. |
Sergei |
Dudarev |
University of Oxford, UK |
1.3.2b |
3:45p (I) |
Theory of radiation damage in solids: From oversimplified to predictive general framework |
Stanislav |
Golubov |
ORNL, Oak Ridge, USA |
1.3.2c |
4:15p (I) |
Some properties of radiation induced defects and their effect to mechanical response of irradiated metals |
Yury |
Osetskiy |
ORNL, Oak Ridge, USA |
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Oral Session 1.3.3 Nuclear Materials
Tuesday 1 November: 11:15 am - 12:45 pm (Gardenview A&B)
Chairperson: Graeme Ackland |
ID |
Time |
Title |
First Name |
Last Name |
Affiliation |
1.3.3a |
11:15a (I) |
Multiscale Modeling Framework in Simulating Radiation Damage |
Roger |
Stoller |
ORNL, Oak Ridge, USA |
1.3.3b |
11:45a (I) |
Charge Transfer and Redistribution during Low-Energy Recoil Events |
William |
Weber |
University of Tennessee |
1.3.3c |
12:15p (I) |
Applications of the dislocation dynamics method to irradiation hardening in metals. |
Jaime |
Marian |
Lawrence Livermore National Laboratory |
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Oral Session 1.3.4 Nuclear Materials
Tuesday, 1 November: 3:15 pm - 5:15pm (Gardenview A&B)
Chairperson: Blas Uberuaga |
ID |
Time |
Title |
First Name |
Last Name |
Affiliation |
1.3.4a |
3:15p (I) |
Fundamental Materials Science Challenges for Next Generation Nuclear Energy Systems |
Steve |
Zinkle |
ORNL, Oak Ridge, USA |
1.3.4b |
3:45p (I) |
Quantum mechanical simulations of electronic stopping in metals |
Daniel |
Mason |
Imperial College London, UK |
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Oral Session 1.3.5 Nuclear Materials
Wednesday 2 November: 10:30 am - 12:45 pm (Mountainview B)
Chairperson: Vasily Bulatov |
Session ID |
Time |
Title |
First Name |
Last Name |
Affiliation |
1.3.5a |
10:30a (I) |
Applications of Accelerated Molecular Dynamics in Materials Science |
Blas |
Uberuaga |
Los Alamos National Laboratory, USA |
1.3.5b |
11:00a (I) |
Self-Evolving Atomistic Kinetic Monte Carlo (SEAK-MC): Development and Application |
Haixuan |
Xu |
ORNL, Oak Ridge, USA |
1.3.5c |
11:30a |
Influence of alloying of tungsten with transition-metal on dislocation core structure and value of Peierls stress and Peierls potential from first principles. |
German |
Samolyuk |
ORNL, Oak Ridge, USA |
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Oral Session 1.4.1 Nano Materials
Tuesday, 1 November: 11:15 am - 12:45 pm (Gardenview C&D)
Chairperson: Cecilia Noguez |
ID |
Time |
Title |
First Name |
Last Name |
Affiliation |
1.4.1a |
11:15a (I) |
Approaches for the simulation of open quantum systems and quantum computation with time-dependent density functional theory |
Alan |
Aspuru-Guzik |
Harvard University, USA |
1.4.1b |
11:45a |
Surface plasmonics in surfaces patterned/structured by nanoparticles |
Paul Anton |
Letnes |
Norwegian University of Science and Technology, Norway |
1.4.1c |
12:05p |
Atomistic simulations of vibration of carbon nanotubes: is it possible to measure the mass of single atom? |
Polina |
Pine |
Russell Berrie Nanotechnology Institute, Technion |
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Oral Session 1.4.2 Nano Materials
Tuesday 1 November: 3:15 pm - 5:15pm (Gardenview C&D)
Chairperson: Juan C. Idrobo |
ID |
Time |
Title |
First Name |
Last Name |
Affiliation |
1.4.2a |
3:15p (I) |
Tuning Transport Properties of Graphene Systems |
Jianxin |
Zhong |
Xiangtan University, China |
1.4.2b |
3:45p |
I-V Characteristics of Doped Carbon Nanotubes |
Shoichi |
Sakamoto |
Seikei University, Japan |
1.4.2c |
4:05p |
Electron Transfer on Impurity doped Graphene Nanoribbon |
Hiroyoshi |
Tsuyuki |
Seikei University, Japan |
1.4.2d |
4:25p |
Nanofluidics in Carbon Nanotubes |
Titus |
Beu |
University Babes-Bolyai, Faculty of Physics, Cluj-Napoca, Romania |
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Oral Session 1.4.3 Nano Materials
Wednesday 2 November: 9:15 am - 10:15 am (Tennessee Ballrooms 3&4)
Chairperson: De-en Jiang |
ID |
Time |
Title |
First Name |
Last Name |
Affiliation |
1.4.3a |
9:15a (I) |
Modelling of Role of Kinetics and Thermodynamics in Determining the Nanomorphology of Gold |
Amanda |
Barnard |
CSIRO Materials Science & Engineering |
1.4.3b |
9:45a |
Energy Landscape of Fullerene Materials: A Comparison of Boron to Boron Nitride and Carbon |
Sandip |
De |
Department of Physics, Universität Basel, Klingelbergstrasse 82, 4056 Basel, Switzerland |
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Oral Session 1.5.1 Multiscale
Tuesday 1 November: 11:15 am - 12:45 pm (Tennessee Ballrooms 3&4)
Chairperson: Thomas Schulthess |
ID |
Time |
Title |
First Name |
Last Name |
Affiliation |
1.5.1a |
11:15a (I) |
Interatomic potentials and quantum mechanical models |
Gabor |
Csanyi |
Cambridge University, UK |
1.5.1b |
11:45a (I) |
Adsorption of polyvinylpyrrolidone on Ag surfaces: Insight into the workings of a structure-directing agent |
Kristen |
Fichthorn |
Penn State University, USA |
1.5.1c |
12:00p (I) |
Fully ab initio determination of free energies: Methodological challenges and applications |
Jorg |
Neugebauer |
Max-Planck-Institut f_r Eisenforschung GmbH, Germany |
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Oral Session 1.6.1 Conventional and Order N DFT
Monday 31 October: 11:15 am - 12:45 pm (Mountainview C&D
Chairperson: Andrew Canning |
ID |
Time |
Title |
First Name |
Last Name |
Affiliation |
1.6.1a |
11:15a (I) |
Linear scaling approaches for density functional calculations |
Rudolf |
Zeller |
Institute of Advanced Simulation, Forschungszentrum Juelich, Germany |
1.6.1b |
11:45a |
Resiliency in massively parallel quantum simulations |
Thomas |
Schulthess |
ETH Zurich, Switzerland |
1.6.1c |
12:15p |
Spectral element formulation of density functional theory |
Kristopher |
Andersen |
High Performance Technologies, Inc., USA |
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Oral Session 1.6.2 Conventional and Order N DFT
Thursday 3 November: 3:15 pm - 5:15 pm (Mountainview C&D)
Chairperson: Paul Kent |
ID |
Time |
Title |
First Name |
Last Name |
Affiliation |
1.6.2a |
3:15p (I) |
Pushing some computational limits with all-electron electronic structure theory: Eigenvalue solvers, surface reconstruction, biomolecular structure |
Volker |
Blum |
Fritz Haber Institute of the Max Planck Society, Germany |
1.6.2b |
3:45p (I) |
Linear-scaling density-functional theory: from fundamental principles to practical applications |
Peter |
Haynes |
Imperial College London, UK |
1.6.2c |
4:15p |
A Hybrid MPI/OpenMP Implementation for Plane Wave First-principles Materials Science Codes on Multicore Supercomputer Architectures |
Andrew |
Canning |
Lawrence Berkeley National Laboratory, UC Davis, USA |
1.6.2d |
4:35p |
Exact enumeration of an Ising model for Ni2MnGa |
Markus |
Eisenbach |
ORNL, Oak Ridge, USA |
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Oral Session 1.7.1 Quantum Monte Carlo
Monday 31 October: 11:15 am - 12:45 pm (Gardenview C&D)
Chairperson: Fernando Reboredo |
ID |
Time |
Title |
First Name |
Last Name |
Affiliation |
1.7.1a |
11:15a (I) |
Experiments with the full configuration interaction quantum Monte Carlo method |
William Matthew Colwyn |
Foulkes |
Imperial College London, UK |
1.7.1b |
11:45a (I) |
Ab initio simulations in quantum many-body systems by auxiliary fields |
Shiwei |
Zhang |
College of William & Mary, USA |
1.7.1c |
12:15p (I) |
Quantum Monte Carlo methods: many-body nodal structures and treating the spins |
Lubos |
Mitas |
North Carolina State University, USA |
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Oral Session 1.7.2 Quantum Monte Carlo
Monday 31 October: 3:15 pm - 5:15 pm (Gardenview C&D)
Chairperson: Matthew Foulkes |
ID |
Time |
Title |
First Name |
Last Name |
Affiliation |
1.7.2a |
3:15p (I) |
(Abstract not available) |
Sandro |
Sorella |
Sissa, Italy |
1.7.2b |
3:45p (I) |
Quantum Monte Carlo calculations of defects in aluminum |
Randy |
Hood |
Lawrence Livermore National Laboratory, USA |
1.7.2c |
4:15p |
Hybrid algorithms in quantum Monte Carlo |
Jeongnim |
Kim |
University of Illinois at Urbana-Champaign |
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Oral Session 2.1 Strongly Correlated Systems and Quantum Phase Transitions
Tuesday 1 November: 11:15 am - 12:45 pm (Mountainview B)
Chairperson: Zlatko Papic |
ID |
Time |
Title |
First Name |
Last Name |
Affiliation |
2.1a |
11:15a (I) |
Real Space Entanglement Spectrum of Fractionally Quantized Hall States |
Edward |
Rezayi |
California State University, Los Angeles |
2.1b |
11:45a (I) |
Bi-partite composite fermion model for the 5/2 fractional quantum Hall state |
Arkadiusz |
Wosj |
Wroclaw University, Poland |
2.1c |
12:15p |
Universality of Edge Physics in the Fractional Quantum Hall Regime: Contrasting Graphene with Gallium Arsenide |
Zixiang |
Hu |
Princeton University |
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Oral Session 2.2 Strongly Correlated Systems and Quantum Phase Transitions
Tuesday 1 November: 3:15 pm - 5:15 pm (Mountainview B)
Chairperson: Edward Rezayi |
ID |
Time |
Title |
First Name |
Last Name |
Affiliation |
2.2a |
3:15p (I) |
Numerical studies of the fractional quantum Hall effect in two-dimensional chiral electron systems |
Zlatko |
Papic |
Department of Electrical Engineering, Princeton University, USA |
2.2b |
3:45p (I) |
Non-Abelian anyons and the fractional quantum Hall effect at filling 5/2 |
Michael |
Peterson |
California State University Long Beach, USA |
2.2c |
4:15p (I) |
From fractional quantum Hall to fractional Chern Insulators |
Nicolas |
Regnault |
CNRS, Paris, France |
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Oral Session 2.3 Strongly Correlated Systems and Quantum Phase Transitions
Wednesday 2 November: 9:15 am - 10:15 am (Gardenview A&B)
Chairperson: Adriana Moreo |
ID |
Time |
Title |
First Name |
Last Name |
Affiliation |
2.3a |
9:15a (I) |
Material specific Hamiltonian approach to iron-based and cuprate high Tc superconductors |
Kazuhiko |
Kuroki |
The University of Electro-Communications, Japan |
2.3b |
9:45a (I) |
Progress in the computational search for higher-Tc superconductors |
Thomas |
Maier |
ORNL, Oak Ridge, USA |
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Oral Session 2.4 Strongly Correlated Systems and Quantum Phase Transitions
Wednesday 2 November: 10:30 am - 12:45 pm (Gardenview A&B)
Chairperson: Richard Scalettar |
ID |
Time |
Title |
First Name |
Last Name |
Affiliation |
2.4a |
10:30a (I) |
Thermodynamics of Strongly Interacting Fermions in 2D Optical Lattices |
Marcos |
Rigol |
Georgetown University, Washington, DC, USA |
2.4b |
11:00a |
An Efficient Quantum Algorithm for Dynamics of a Spin System Coupled to a Spin Bath |
Mark A. |
Novotny |
Mississippi State U, USA |
2.4c |
11:20a |
Thermodynamics and Phase Transitions in the Pinwheel Distorted Kagome Lattice Heisenberg Model |
Ehsan |
Khatami |
Georgetown University, Washington DC, , USA |
2.4d |
11:40a |
A theoretical investigation of oxygen vacancy defect in SrTiO3, an insulating oxide |
Chandrima |
Mitra |
University of Texas at Austin, USA |
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Oral Session 4.0 Quantum Chromodynamics
Tuesday 1 November: 3:15 pm - 5:15 pm (Mountainview C&D)
Chairperson: Charles Horowitz |
ID |
Time |
Title |
First Name |
Last Name |
Affiliation |
4.0a |
3:15p (I) |
(Abstract not available) |
Martin |
Savage |
University of Washington, USA |
4.0b |
3:45p (I) |
The Spectrum of QCD using lattice gauge theory. |
David |
Richards |
Jefferson Lab, USA |
4.0c |
4:15p (I) |
Nuclear Physics from lattice QCD |
Robert |
Edwards |
Jefferson Lab, USA |
4.0d |
4:45p (I) |
Challenges and Opportunities for Lattice QCD software |
Balint |
Joo |
Jefferson Lab, USA |
4.0e |
5:15p |
The Search for New Physics with Lattice Gauge Theory |
Paul |
Mackenzie |
Fermilab, USA |
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Oral Session 4.1 Quantum Chromodynamics
Wednesday 2 November: 9:15 am - 10:15 am (Gardenview C&D)
Chairperson: TBD |
ID |
Time |
Title |
First Name |
Last Name |
Affiliation |
4.1a |
9:15a (I) |
Progres in lattice QCD at non-zero temperature and density |
Peter |
Petreczky |
Brookhaven National Lab, USA |
4.1b |
9:45a (I) |
Lattice QCD for Precision Nucleon Matrix Elements |
Huey-Wen |
Lin |
University of Washington, USA |
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Oral Session 5.1 Astrophysics
Thursday 3 November: 11:15 am - 12:45 pm (Gardenview C&D)
Chairperson: Raphael Hix |
ID |
Time |
Title |
First Name |
Last Name |
Affiliation |
5.1a |
11:15a (I) |
Simulating the Evolution of Galaxies and Clusters of Galaxies |
Paul |
Ricker |
Univ. of Illinois, Urbana–Champaign, USA |
5.1b |
11:45a (I) |
On Simulating Type Ia Supernovae |
Alan |
Calder |
Stony Brook University, New York, USA |
5.1c |
12:15p (I) |
(Abstract not available) |
Bronson |
Messer |
ORNL, Oak Ridge, USA |
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Oral Session 5.2 Astrophysics
Thursday 3 November: 3:15 pm - 5:15 pm (Gardenview C&D)
Chairperson: Michael Guidry |
ID |
Time |
Title |
First Name |
Last Name |
Affiliation |
5.2a |
3:15p (I) |
Turbulent magnetic field amplification from spiral SASI modes in core-collapse supernovae |
Eirik |
Endeve |
ORNL, Oak Ridge, USA |
5.2b |
3:45p (I) |
When Black Holes Collide: The Computational Challenge |
Pablo |
Laguna |
Georgia Tech, USA |
5.2c |
4:15p |
Simulations of the First Thermonuclear Supernovae |
Ke-Jung |
Chen |
University of Minnesota, USA |
5.2d |
4:35p |
Molecular dynamics simulations of astrophysical plasma crystals |
Charles |
Horowitz |
Indiana University and ORNL, Oak Ridge, USA |
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Oral Session 6.1 Plasma Physics
Wednesday 2 November: 10:30 am - 12:45 pm (Mountainview C&D)
Chairperson: Don Batchelor |
ID |
Time |
Title |
First Name |
Last Name |
Affiliation |
6.1a |
10:30a (I) |
Computational advances in large-scale gyrokinetic particle-in-cell simulations of tokamak fusion devices |
Stephane |
Ethier |
Princeton Plasma Physics Lab, USA |
6.1b |
11:00a (I) |
Fully implicit algorithm for electrostatic PIC simulation of plasmas |
Luis |
Chacon |
ORNL, Oak Ridge, USA |
6.1c |
11:30a (I) |
High-Order Discontinuous Galerkin Schemes with Globally Divergence-Free Constrained Transport for ideal MHD |
James |
Rossmanith |
University of Wisconsin - Madison, USA |
6.1d |
12:00p (I) |
Parallel in Time: Trading CPU Cycles for Wall-Clock Time |
Lee |
Berry |
ORNL, Oak Ridge, USA |
6.1e |
12:30p |
Molecular Dynamics Simulations of Dense Plasmas |
Andre |
da Silva Schneider |
Center for Exploration of Energy and Matter and Physics Department - Indiana University, USA |
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Oral Session 7.0 Nuclear and High Energy Physics
Wednesday 2 November: 10:30 am - 12:45 pm (Gardenview C&D)
Chairperson: Witold Nazarewicz |
ID |
Time |
Title |
First Name |
Last Name |
Affiliation |
7.0a |
10:30a (I) |
Real-time calculations of many-body dynamics in quantum systems |
Takashi |
Nakatsukasa |
RIKEN, Japan |
7.0b |
11:00a (I) |
From nucleons to nuclei to fusion reactions |
Sofia |
Quaglioni |
Lawrence Livermore National Laboratory, USA |
7.0c |
11:30a |
Large-Scale Mass table Calculations |
Jochen |
Erler |
Joint Institute of Heavy Ion Research / Physics Division ORNL, Oak Ridge, USA |
7.0d |
11:50a |
Towards a unified description of nuclear structure and reactions with coupled cluster theory |
Gaute |
Hagen |
ORNL, Oak Ridge, USA |
7.0e |
12:10p |
Charge Radii and Neutron Correlations within the Gamow Shell Model |
George |
Papadimitriou |
University of Tennessee, USA |
7.0f |
12:30p |
UNEDF: Advanced Scientific Computing Collaboration Transforms the Low-Energy Nuclear Many-Body Problem |
Hai Ah |
Nam |
ORNL, Oak Ridge, USA |
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Oral Session 7.1 Nuclear and High Energy Physics
Thursday 3 November: 3:15 pm - 5:15 pm (Mountainview B)
Chairperson: Gaute Hagen |
ID |
Time |
Title |
First Name |
Last Name |
Affiliation |
7.1a |
3:15p |
Microscopic Calculation of Heavy-Ion Potentials Based on TDHF |
Sait |
Umar |
Vanderbilt University, USA |
7.1b |
3:35p |
Parallel adaptive methods for Feynman loop integrals. |
Elise |
de Doncker |
Western Michigan University, USA |
7.1c |
3:55p |
Ab Initio Nuclear Structure Calculations of Light Nuclei |
Pieter |
Maris |
Iowa State University, USA |
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Oral Session 8.1 Complex Systems--Chaos and Statistical Physics
Thursday 3 November: 10:30 am - 12:45 pm (Mountainview B)
Chairperson: Witold Nazarewicz |
ID |
Time |
Title |
First Name |
Last Name |
Affiliation |
8.1a |
10:30a (I) |
Global Correlation Analysis Based on Optimal Path Identification |
Alex |
Hansen |
Norweigian University of Science and Technology, Norway |
8.1b |
11:00a |
Microscopic Dynamics of Ising Spin Glasses in Presence of an External Magnetic Field |
Jorge |
Monforte |
BIFI: Instituto de Biocomputaci_n y F_sica de Sistemas Complejos |
8.1c |
11:20a |
Preconditioner methods applied to simulations of two-phase flow in porous media |
Morten |
Grova |
Department of Physics, Norwegian University of Science and Technology (NTNU), Trondheim, Norway |
8.1d |
11:40a |
Numerical simulations of scattering of light from two-dimensional surfaces using the Reduced Rayleigh Equation |
Tor |
Nordam |
Norwegian University of Science and Technology, Trondheim, Norway |
8.1e |
12:00p |
Wang Landau sampling method as a Markov chain |
Lev |
Shchur |
Landau Institute for Theoretical Physics, Moscow, Russia |
8.1f |
12:20p |
Parallelizing the Edward-Anderson spin glass model in Janus, an FPGA based computer |
Jose Miguel |
Gil Narvion |
University of Zaragoza, Spain |
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Oral Session 9.1 Macroscopic Transport, Mesoscopic Methods and Related
Monday 31 October: 3:15 pm - 5:15 pm (Tennessee Ballrooms 3&4)
Chairperson: TBD |
ID |
Time |
Title |
First Name |
Last Name |
Affiliation |
9.1a |
3:15p (I) |
Coupling a Fluctuating Fluid with Suspended Structures |
Aleksandar |
Donev |
New York University, USA |
9.1b |
3:45p |
Dependence of the fluid convection in an evaporating sessile droplet on the thermal conductivity of the substrate |
Lev |
Barash |
Landau Institute for Theoretical Physics, 142432, Chernogolovka, Russia |
9.1c |
4:05p |
HPC Discrete Ordinates Method for the solution of 3D radiative transfer |
William F. |
Godoy |
NASA Langley Research Center, USA |
9.1d |
4:25p |
Semi-Lagrange Galerkin Method for Advection Diffusion Problem |
Tomoya |
Herai |
Department of Civil Engineering, Chuo University, China |
9.1e |
4:45p |
Statistical Law of Turbulence in Granular Gas |
Masaharu |
Isobe |
Nagoya Institute of Technology, Japan |
9.1f |
5:05p |
An Identification of Geological Boundaries Using First-order Adjoint Equation Method |
Shigenori |
Mikame |
Department of Civil Engineering, Chuo University, China |
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Oral Session 10.0 Biological Physics and Soft Materials
Monday 31 October: 11:15 am - 12:45 pm (Mountainview B)
Chairperson: Loukas Petridis |
ID |
Time |
Title |
First Name |
Last Name |
Affiliation |
10.0a |
11:15a (I) |
Molecular mechanism of allosteric regulation of an intrinsically disordered protein, sortase, revealed by comprehensive all-atom conformational sampling simulations |
Kei |
Moritsugu |
RIKEN, Japan |
10.0b |
11:45p
|
Block co-polymer self-assembly: A coarse grain computational approach |
Goundla |
Srinivas |
ORNL, Oak Ridge, USA |
10.0c |
12:05p |
Conformational transitions of a confined lattice protein: A Wang-Landau study |
Busara |
Pattanasiri |
Department of Physics and Astronomy, University of Georgia, USA; Department of Physics, Mahidol University, Bangkok, Thailand |
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Oral Session 10.1 Biological Physics and Soft Materials
Monday 31 October: 3:15 pm - 5:15 pm (Mountainview B)
Chairperson: Loukas Petridis |
ID |
Time |
Title |
First Name |
Last Name |
Affiliation |
10.1a |
3:15p (I) |
Crystal nucleation kinetics revealed by the reweighted path ensemble |
Peter |
Bolhuis |
University of Amsterdam, The Netherlands |
10.1b |
3:45p |
Surface adsorption of lattice HP proteins: studies on thermodynamics and structural transitions using Wang-Landau sampling |
Ying Wai |
Li |
Center for Simulational Physics, University of Georgia, USA |
10.1c |
4:05p |
The influence of the anchoring energy strength on the hysteresis of light induced Freedericksz transition in confined light beams |
Oleksandr |
Tarnavskyy |
Taras Shevchenko National University of Kyiv, Ukraine |
10.1d |
4:25p |
Dynamic heterogeneity of temperature dependent dynamics of Cytochrome P450cam |
Zheng |
Yi |
ORNL, Oak Ridge, USA/UT Center for Molecular Biophysics |
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Oral Session 10.2 Biological Physics and Soft Materials
Tuesday 1 November: 11:15 am - 12:45 pm (Mountainview C&D)
Chairperson: Jeremy Smith |
ID |
Time |
Title |
First Name |
Last Name |
Affiliation |
10.2a |
11:15a (I) |
Insights from biophysical studies of intrinsically disordered proteins |
Rohit V. |
Pappu |
Washington Univ., Missouri, USA |
10.2b |
11:45a (I) |
Integrative Modeling of Protein/DNA Complexes at the Replication Fork |
Ivaylo |
Ivanov |
Georgia State University, USA |
10.2c |
12:15p |
Modulation of the Dynamics of Proteins and Related Functions via pH Changes |
Sunita |
Negi |
Sabanci University, Istanbul, Turkey |
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Oral Session 10.3 Biological Physics and Soft Materials
Wednesday 2 November: 9:15 am - 10:15 am (Mountainview B)
Chairperson: Loukas Petridis |
ID |
Time |
Title |
First Name |
Last Name |
Affiliation |
10.3a |
9:15a (I) |
Bridging Scales in Biology: From Atoms to Populations |
Eugene |
Shakhnovich |
Harvard University, USA |
10.3b |
9:45a (I) |
Two molecular dynamics applications: (a) simulations of the Pdx1 homeodomain; (b) investigation of the $\alpha$-sheet secondary structure. |
Volodymyr |
Babin |
North Carolina State University, USA |
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Oral Session 11.1 Supercomputing and Computational Physics Teaching
Wednesday 2 November: 9:15 am - 10:15 am (Mountainview C&D)
Chairperson: Richard Martin |
ID |
Time |
Title |
First Name |
Last Name |
Affiliation |
11.1a |
9:15a (I) |
Webpage preparation as a tool in (Computational) Physics Education |
Joan |
Adler |
Technion - Israel Institute of Technology |
11.1b |
9:45a |
An eTextBook in Computational Physics with Multiple Executeable Elements |
Rubin H |
Landau |
Oregon State University, USA |
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Oral Session 12.1 Computational Physics and Sustainable Energy
Monday 31 October: 11:15 am - 12:45 pm (Tennessee Ballrooms 3&4)
Chairperson: Mina Yoon |
ID |
Time |
Title |
First Name |
Last Name |
Affiliation |
12.1a |
11:45a (I) |
Ferroelectricity in Perovskites |
David |
Singh |
ORNL, Oak Ridge, USA |
12.1b |
12:15p (I) |
First-Principles Studies of Loss Mechanisms in Nitride Light Emitters |
Chris |
Van de Walle |
University of California, Santa Barbara, USA |
12.1c |
12:45a |
Modelling of solar energy storage using chemical heat pumps |
Yannick |
De Decker |
Université Libre de Bruxelles |
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Oral Session 12.2 Computational Physics and Sustainable Energy
Tuesday 1 November: 3:15 pm - 5:15pm (Tennessee Ballrooms 3&4)
Chairperson: Nicola Marzari |
ID |
Time |
Title |
First Name |
Last Name |
Affiliation |
12.2a |
3:15p (I) |
New Materials for Solar Thermal Capture and Storage |
Jeffery |
Grossman |
Massachusetts Institute of Technology, USA |
12.2b |
3:45p (I) |
Harvesting solar energy: DFT studies of organic photovoltaics and photo-catalytic water splitting |
Harald |
Oberhofer |
TU Munich |
12.2c |
4:15p (I) |
Challenges for density-functional theory in modelling materials for energy applications |
Nicola |
Marzari |
University of Oxford, UK |
12.2d |
4:45p (I) |
Graphene systems under external perturbations |
Young-Woo |
Son |
KIAS, Seoul, Korea |
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Oral Session 12.3 Computational Physics and Sustainable Energy
Thursday 3 November: 10:30 am - 12:45 pm (Tennessee Ballroooms 3&4)
Chairperson: Bobby Sumpter |
ID |
Time |
Title |
First Name |
Last Name |
Affiliation |
12.3a |
10:30a (I) |
Theory and microscopy -- complementary tools for energy-related applications |
Sok |
Pantelides |
ORNL, Oak Ridge, USA/Vanderbilt Univ., USA |
12.3b |
11:00a (I) |
Critical Roles of Nanostructures in Hydrogen Storage |
Shengbai |
Zhang |
RPI, Troy, USA |
12.3c |
11:30a |
Influence of the Heat Source Characteristics on Dimensionless Thermal Spreading Resistance |
Cui ping |
Yan |
Beihang University, China |
12.3d |
11:50a |
Predication of 4H-SiC betavoltaics micro battery performance based on a practical Ni-63 source |
Gui |
Gui |
University of Wisconsin-Madison, USA |
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Oral Session 12.4 Computational Physics and Sustainable
Thursday 3 November: 3:15 pm - 5:15 pm (Tennessee Ballrooms 3&4)
Chairperson: Shengbai Zhang |
ID |
Time |
Title |
First Name |
Last Name |
Affiliation |
12.4a |
3:15p (I) |
Guiding the Design of Nanostructured Materials for Efficient Energy Storage, Conversion, and Transmission |
Bobby |
Sumpter |
ORNL, Oak Ridge, USA |
12.4b |
3:45p (I) |
Gas Adsorption and Renewable Energy Application: Lesson from Quantum Mechanics |
Yong-Hyun |
Kim |
KAIST, Daejeon, Korea |
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Poster Session I
Monday 31 October: 8:00 - 11:00 pm (Tennessee Ballroom 1)
|
ID |
Time |
Title |
First Name |
Last Name |
Affiliation |
P1.1 |
|
Computer Aided Design of Optimized Magnetic Lens in FIB System by mixing Dynamic Programming and AI techniques |
Fadhil |
Ali |
Basra University, Basra |
P1.2 |
|
The dynamic three-dimensional models GaAs |
Kulpash |
Iskakova |
Rif Akhmaltdinov, Russia |
P1.3 |
|
Structural and electronic properties of MgxCd1-xO: A first-principles study |
Dr. K.B. |
Joshi |
Department of Physics, M.L. Sukhadia University, Udaipur-313001, India |
P1.4 |
|
Dynamical behavior of volatilities in futures exchange markets |
Kyungsik |
Kim |
Pukyong National University, Korea |
P1.5 |
|
Analysis of a seismic network against spatial shifts and scales in volume |
Kyungsik |
Kim |
Pukyong National University, Korea |
P1.6 |
|
Surface nitrogenation tuning the thermal conductivity of silicon nanowires: a molecular dynamics study |
Haipeng |
Li |
City University of Hong Kong, Hong Kong SAR, People's Republic of China |
P1.7 |
|
A Tersoff potential with modified cutoff for pure and hydrogenated amorphous carbon and the friction laws at the nanoscale |
Zhendong |
Sha |
Institute of High Performance Computing, Singapore |
P1.8 |
|
Wave Packet Molecular Dynamics with Packet Splitting |
Ilya |
Valuev |
Joint Institute for High Temperatures of RAS, Russia |
P1.9 |
|
Towards ab initio simulation of large materials samples at 10 nm scale |
Yang |
Wang |
Pittsburgh Supercomputing Center, USA |
P1.10 |
|
Identification of full order parameter and conjugate field in the dynamic phase transition in the mean-field Ginzburg-Landau model |
Daniel |
Robb |
Berry College, Georgia, USA |
P1.11 |
|
Cluster Bundlet Model of Single-Wall C, BC_2N and BN Nanotubes, Nanocones and Nanohorns |
Francisco |
Torrens |
Universitat de Valencia-ICMol, Spain |
P1.12 |
|
Ab-initio determination of X-ray structure factors of fcc-copper |
Parvej |
Alvi |
Banasthali University, India |
P1.13 |
|
GRMHD simulations of binary neutron-star mergers |
Luca |
Baiotti |
Institute of Laser Engineering, Osaka University,Japan |
P1.14 |
|
Pseudorandom number generators for Monte Carlo simulations: equidistribution property, statistical independence of bits and effective implementations using SIMD parallelism of modern CPUs |
Lev |
Barash |
Landau Institute for Theoretical Physics, Chernogolovka, Russia |
P1.15 |
|
Finding Vacancies in a Defected Crystal |
George |
Bargoud |
Pittsburgh Supercomputing Center, USA |
P1.16 |
|
Simulation of surface damage from ion irradiation |
Graham |
Galloway |
Edinburgh University, UK |
P1.17 |
|
"Conveyor Belt" Model for Interfacial Cracks |
Knut |
Gjerden |
NTNU, Norway |
P1.18 |
|
Local strain effect on graphene by a first-principles study |
Gui |
Gui |
University of Wisconsin-Madison, USA |
P1.19 |
|
Electronic properties of rippled graphene |
Gui |
Gui |
University of Wisconsin-Madison, USA |
P1.20 |
|
Computer simulation of fluorescence spectra for molecular ring: Localization of exciton states |
Pavel |
Herman |
Faculty of Science, University of Hradec Kralove, Czech Republic |
P1.21 |
|
How does water boost the protein internal motion |
Liang |
Hong |
Center of Molecular Biology, ORNL, Oak Ridge, USA |
P1.22 |
|
QMC calculations on ThO molecule and ThO2 crystal |
Shuming |
Hu |
North Carolina State University, USA |
P1.23 |
|
Symbolic programming package \textit{NCoperators} with applications in atomic physics |
Rytis |
Jursenas |
Institute of Theoretical Physics and Astronomy of Vilnius University, Vilnius, Lithuania |
P1.24 |
|
Grain-Boundary Diffusion and Segregation of Hydrogen in Iron: A Path-Integral Molecular Dynamics Study |
Hajime |
Kimizuka |
Department of Mechanical Science and Bioengineering, Osaka University,Japan |
P1.25 |
|
Modeling Charged Systems in Periodic Boundary Conditions |
Jaron |
Krogel |
University of Illinois at Urbana-Champaign, USA |
P1.26 |
|
Extending the length scales of many-body simulations with density-functional calculations |
Fengjie |
Ma |
College of William and Mary, USA |
P1.27 |
|
The Reprocessing Plant Toolkit: A Unified Framework for Modeling and Simulation of Spent Nuclear Fuel Reprocessing |
Alexander |
McCaskey |
ORNL, Oak Ridge, USA |
P1.28 |
|
Validity of the Scattering Length Approximation in Strongly Interacting Fermi Systems |
ShengQuan |
Zhou |
University of Illinois at Urbana-Champaign, USA |
Poster Session 2
Wednesday 2 November: 8:00 - 11:00 pm (Tennessee Ballroom 1)
|
ID |
Time |
Title |
First Name |
Last Name |
Affiliation |
P2.1 |
|
Theoretical Study of Co/WC Interfaces |
Vladlen |
Melnikov |
Tomsk State University, Russia |
P2.2 |
|
Decomposition of Neutron Scattering Spectra with Molecular Dynamics Simulations on Dynamics of Cytochrome P450cam |
Yinglong |
Miao |
University of Tennessee/ORNL, Oak Ridge, USA Center for Molecular Biophysics |
P2.3 |
|
The Solvation Structures of Cellulose Microfibrils in Ionic Liquids |
Barmak |
Mostofian |
University of Tennessee / ORNL, Oak Ridge, USA |
P2.4 |
|
Retrofit of the HSE density functional |
Jonathan |
Moussa |
Sandia National Labs, USA |
P2.5 |
|
Effect of the discontinuous wave functions on optimizations of VMC calculations of quantum systems |
Amin |
Najafi |
Member of Department of Physics, Iran |
P2.6 |
|
The use of atomic level stress to characterize the structure of irradiated iron |
Madhu |
Ojha |
ORNL, Oak Ridge, USA |
P2.7 |
|
First principles magnetic and electronic structure in large non-periodic dislocation models |
Khrgolkhuu |
Odbadrakh |
ORNL, Oak Ridge, USA |
P2.8 |
|
Octupole Deformations of Ground State Nuclei |
Erik |
Olsen |
University of Tennessee at Knoxville, USA |
P2.9 |
|
Fractional quantum Hall effect in systems with band mass anisotropy |
Zlatko |
Papic |
Department of Electrical Engineering, Princeton University, USA |
P2.10 |
|
Coordinate-space Hartree-Fock-Bogoliubov for Superfluid Fermi Systems in Large Boxes |
Junchen |
Pei |
University of Tennessee/ORNL, Oak Ridge, USA |
| P2.11 |
|
Frozen core method in auxiliary-field quantum Monte Carlo |
Wirawan |
Purwanto |
College of William and Mary, USA |
P2.12 |
|
Calibrating the Phase-Field Crystal Model for Grain Boundary Motion in Iron |
Bala |
Radhakrishnan |
ORNL, Oak Ridge, USA |
P2.13 |
|
Thermodynamics of Energy Conversion Devices |
David |
Rogers |
Sandia National Laboratories, USA |
P2.14 |
|
Simple Heisenberg model based method to accelerate first-principle thermodynamics simulations for magnetic systems |
Aurelian |
Rusanu |
ORNL, Oak Ridge, USA |
P2.15 |
|
Radical coupling reactions in lignin biosynthesis |
Amandeep |
Sangha |
UT-ORNL, Oak Ridge, USA Center for Molecular Biophysics, USA |
P2.16 |
|
Crossover phenomena in deterministic
and stochastic sandpile models |
Sitangshu Bikas |
Santra |
Department of Physics, Indian Institute of Technology Guwahati, Assam, India |
P2.17 |
|
Complex States in the Models of Colossal Magnetoresistive Manganites |
Cengiz |
Sen |
University of Tennessee, USA |
P2.18 |
|
Magnetic properties of the Hubbard model on an fcc lattice |
Hao |
Shi |
College of William and Mary, USA |
P2.19 |
|
Molecular-Dynamics Study of Crack-Fracture Mechanism by Stealth Dicing |
Kohei |
Shimamura |
Kumamoto University, Japan |
P2.20 |
|
Stability of Liposome: Free Energy Analysis of Vesicle-to-Bicelle Transformation |
Wataru |
Shinoda |
National Institute of Advanced Industrial Science and Technology (AIST), USA |
P2.21 |
|
Anomalous scaling of moments and multifractality in two-phase flow in porous media |
Santanu |
Sinha |
Norwegian University of Science and Technology, Trondheim, Norway |
P2.22 |
|
Algorithms for quantum cluster simulations with 100+ site clusters |
Peter |
Staar |
ITP ETH Zurich, Switzerland |
P2.23 |
|
Energy Relaxation Behavior of Optically Generated Hot Carriers in GaN |
Kyung Soo |
Yi |
The Univ. of Texas at Dallas; Pusan National University, Korea |
P2.24 |
|
Towards Modeling Self-Consistent Core Collapse Supernovae |
Merek |
Chertkow |
University of Tennessee, Knoxville, USA |
P2.25 |
|
Thermonuclear Supernova Simulation: Towards Increased Physical Fidelity to Calibrate the Standard Candle |
Suzanne |
Parete-Koon |
University of Tennessee, Knoxville, USA |
P2.26 |
|
Numerical Algorithms for Multidimensional Thermonuclear Supernovae Models |
Ke-Jung |
Chen |
University of Minnesota, USA |
P2.27 |
|
Molecular Dynamics Study on effects of Concentrations of GM1 ganglioside on physical properties of the phospholipid membranes |
Daisuke |
Takaiwa |
Nanosystem Research Institute, National Institute of Advanced Industrial Science and Technology (AIST), USA |
P2.28 |
|
A Parallel Monte Carlo Algorithm For Modeling Dense Stellar Systems On Hybrid Architectures |
Bharath |
Pattabiraman |
Northwestern University, USA |
| |
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