Theoretical Division Research Highlights 2006
A Supplement to the Division Annual Self Assessment
LALP-06-100, April 2006
Title page, Preface, Contents (PDF 520 KB)
Author Index (PDF 566 KB)
Entire Publication (PDF 72.8 MB)
Part 1: Featured Groups T-1, T-3, T-11, T-12, T-14
T-1, Equation of State and Mechanics of Materials
- Equation
of State Developments in T-1 (PDF 239 KB)
Nicolas Bock, Leonid Burakovsky, Eric Chisolm, Scott Crockett, Giulia De Lorenzi-Venneri, Denise George, Carl Greeff, J. D. Johnson, Travis Peery, Sven Rudin, and Duane Wallace, T-1 - Multiphase
Equations of State for the SESAME Database (PDF 777 KB)
Eric D. Chisolm, Denise C. George, and Carl W. Greeff, T-1 - Dynamic
Response of HMX Through the β-δ Phase Transition (PDF 727 KB)
Bradford E. Clements, Eric M. Mas, JeeYeon N. Plohr, Axinte Ionita, T-1; and Francis L. Addessio, T-3 - Micromechanics
Models for Plastic-Bonded High Explosives: Recent Developments (PDF 729
KB)
Bradford E. Clements and Eric M. Mas, T-1; and Curt A. Bronkhorst and Todd O. Williams, T-3 - Low-Pressure
Equation of State of Polymers (PDF 866 KB)
Bradford E. Clements, T-1 - Image
Shape Analysis (PDF 399 KB)
Denise George, T-1 - Continuum
Models for Multiphase EOS (PDF 557 KB)
Carl W. Greeff, T-1 - Are
Lattice Relaxations in Thin Film Nanodevices Driven by Quantum-Size or Interface
Proximity Effects? (PDF 657 KB)
Erik Holmström, Nicolas Bock, John Wills, and Anders M. N. Niklasson, T-1 - Two-Scale
FEM Approach in the Dynamic Response of a Heterogeneous Material (PDF
1.67 MB)
Axinte Ionita, Eric M. Mas, and Bradford E. Clements, T-1 - First
Principles Calculations of the 3-k Magnetic Structure and 3-k Distortion
in UO2 (PDF 651 KB)
Raquel Lizárraga, T-1; Massimiliano Colarieti-Tosti, IFM, Sweden; Olle Eriksson and Lars Nordström, Uppsala University, Sweden; and John M. Wills, T-1 - Studies
of the Incommensurate Magnetic Structure of a Heavy Fermion System: CeRhIn5 (PDF
553 KB)
Raquel Lizárraga, T-1; Massimiliano Colarieti-Tosti, IFM, Sweden; Olle Eriksson and Lars Nordström, Uppsala University, Sweden; and John M. Wills, T-1 - Finite
Element Method Calculations on Statistically Consistent Microstructures of
PBX 9501 (PDF KB)
Eric M. Mas, Bradford E. Clements, and Axinte Ionita, T-1; and Paul D. Peterson, DX-2 - Dynamically
Driven Phase Transformations in Damaged Composite Materials (PDF 1.64
MB)
JeeYeon N. Plohr and Bradford E. Clements, T-1; and Francis L. Addessio, T-3 - Calculated
Effects of Ga on the Pu Lattice after the δ to α Transformation (PDF
715 KB)
Sven P. Rudin and John M. Wills, T-1 - Phonons
from Density Functional Theory for Equations of State (PDF 701 KB)
Sven P. Rudin, J. D. Johnson, and John M. Wills, T-1 - Vibration-Transit
Theory for Time Correlation Functions in Liquids: A Model for Transits (PDF
864 KB)
Giulia De Lorenzi-Venneri and Duane Wallace, T-1
- Local
Deformation Behavior of Metallic Polycrystals (PDF
1.72 MB)
Curt A. Bronkhorst and B. L. Hansen, T-3 - A
Strength Model for Materials with Phase Transformations (PDF
730 KB)
Eric N. Harstad, Francis L. Addessio, and Q. Ken Zuo, T-3; and Carl W. Greeff, T-1 - Permeating
Fluid Effects in Cellular Material Systems under Dynamic Loading (PDF
737 KB)
Mark W. Schraad and Francis H. Harlow, T-3 - Instabilities
in Cellular Solids and the Role of Dispersity in Geometric Structure (PDF
791 KB)
Mark W. Schraad, T-3 - Stochastic
Multiscale Material Modeling (PDF
1.55 MB)
Todd O. Williams, T-3 - Properties
of Metals at Extreme Loading Rates (PDF
1.54 MB)
Aleksander Zubelewicz, T-3 - A
Two-Component Element for Modeling Strain Localization in Materials (PDF
1.05 MB)
Q. Ken Zuo and Paul J. Maudlin, T-3 - A
Rate-Dependent Damage Model for Brittle Materials under Dynamic Loading (PDF
370 KB)
Q. Ken Zuo and Francis L. Addessio, T-3; and John K. Dienes, T-14 - An
Implicit Algorithm for a Rate-Dependent Brittle Damage Model (PDF
465 KB)
Ken Zuo, T-3
T-11, Condensed Matter and Statistical Physics
- Fourier
Transform Inelastic Electron Tunneling Spectroscopy and STM (PDF 1.3
MB)
Alexander V. Balatsky and Jian-Xin Zhu, T-11 - Oscillating
Elastic Defects: Competition and Frustration (PDF
776 KB)
Julien Barré, T-11/CNLS; Alan R. Bishop, T-DO; Turab Lookman and Avadh Saxena, T-11 - Coexistence
of Ferroelectricity and Ferromagnetism (PDF
925 KB)
Cristian D. Batista and James E. Gubernatis, T-11; and Wei-Guo Yin, Brookhaven National Laboratory - Universal
Properties of Modulated Antiferromagnetic Systems (PDF
1.16 MB)
Cristian D. Batista, Gerardo Ortiz, and Alexander V. Balatsky, T-11 - Strong
Electron-Phonon Coupling in δ-phase Stabilized Plutonium (PDF
522 KB)
Matthias J. Graf and Turab Lookman, T-11; John M. Wills and Duane C. Wallace, T-1; and Jason C. Lashley, MST-NHMFL - The
Quantum Dynamics of Polaron Formation (PDF
797 KB)
Li-Chung Ku, University of Texas; and Stuart Trugman, T-11 - Defect
Induced Nucleation in Cubic to Tetragonal Martensites (PDF
514 KB)
Turab Lookman and Avadh Saxena, T-11; and Rajeev Ahluwalia, Institute for Materials Research & Engineering, Singapore - Molecular
Bridging in Asymmetric Triblock Copolymers (PDF
1.27 MB)
Kim Ø. Rasmussen, T-11; Edward M. Kober, T-14; and R.J. Spontak, North Carolina State University - Theory
of Forced DNA Unzipping (PDF
508 KB)
Kim Ø. Rasmussen, T-11; Nikolaos Voulgarakis, CNLS; and Alan R. Bishop, T-DO - Piezoelectric
Response of Domains in Ferroelectrics (PDF
415 KB)
Avadh Saxena and Turab Lookman, T-11; and Rajeev Ahluwalia, Institute for Materials Research & Engineering, Singapore; and W. Cao, Pennsylvania State University - Electron
Spin Flow and Transport in Semiconductor Epilayers (PDF
1.16 MB)
Darryl L. Smith, T-11; M. Hruška, Lawrence Livermore National Laboratory; Š. Kos, Cambridge University; Avadh Saxena, T-11; and S.A. Crooker, MST-NHMFL - Phase
Diagram and Spectroscopy of Fulde-Ferrell-Larkin-Ovchinnikov States of Two-Dimensional
d-wave Superconductors (PDF
875 KB)
Anton B. Vorontsov, Louisiana State University; James A. Sauls, Northwestern University; and Matthias J. Graf, T-11 - Single
Molecule DNA Sequencing with Inelastic Tunneling Spectroscopy STM (PDF
1.53 MB)
Jian-Xin Zhu, Kim Ø. Rasmussen, and Stuart A. Trugman, T-11; Alan R. Bishop, T-DO; and Alexander V. Balatsky, T-11
T-12, Theoretical Chemistry and Molecular Physics
- Increasing
the Length Scale in Temperature Accelerated Dynamics Simulations (PDF 652 KB)
Jacques Amar and Yunsic Shim, University of Toledo; Blas Uberuaga, MST-8; and Arthur F. Voter, T-12 - Role
of Fluctuations in a Snug-fit Mechanism of KcsA Channel Selectivity (PDF
637 KB)
D. Asthagiri and Lawrence R. Pratt, T-12; and Michael E. Paulaitis, Ohio State University - Structure
and Electronic Excitations in Organometallic Transition Metal Complexes (PDF
615 KB)
Enrique R. Batista and Richard L. Martin, T-12 - A
Mechanism for the Mullins Effect (PDF 747 KB)
David E. Hanson, T-12; and Marilyn Hawley and Robert Houlton, MST-8 - Electronic
Interactions in Organometallic Actinide Complexes (PDF 663 KB)
P. Jeffrey Hay, Richard L. Martin, Enrique R. Batista, T-12; and Aurora E. Clark, Washington State University - Simulating
the Structure and Properties of Magnesium Methoxide (PDF 585 KB)
Neil J. Henson, T-12; and Kevin C. Ott, C-SIC - Update
on the Aging of PBX 9501 via Free-Radical Oxidation (PDF 1.01 MB)
Joel D. Kress, T-12 - Avalanches
and Scaling in Plastic Deformation (PDF 1.61 MB)
Richard LeSar, T-12; Marisol Koslowski, Purdue University; and Robb Thomson, T-12 - Investigations
of Hybrid Density Functional Theory in Condensed Matter (PDF
1.31 MB)
Richard L. Martin, Cristian V. Diaconu, Enrique R. Batista, and P. Jeffrey Hay, T-12 - Photoexcited
Vibrational Dynamics in Vicinity of Conical Intersections (PDF
773 KB)
Andrei Piryatinski and Sergei Tretiak, T-12; Misha Stepanov, T-13; and Vladimir Chernyak, Wayne State University - Noise
at the Crossover from Wigner Liquid to Wigner Glass (PDF 1.99 MB)
Charles Reichhardt, T-13; and Cynthia J. Olson Reichhardt, T-12 - Do
Vortices Entangle? (PDF 644 KB)
Cynthia J. Olson Reichhardt, T-12, and Matthew B. Hastings, T-13 - Coulomb
Explosion Mechanisms for Ion Damage (PDF 687 KB)
Cynthia J. Olson Reichhardt, T-12 - Time-Dependent
Density Functional Theory for Frequency-Dependent Nonlinear Optical Response (PDF 851 KB)
Sergei Tretiak, T-12 - Real
Time Observation of Nonlinear Coherent Phonon Dynamics in Single-Wall Carbon
Nanotubes (PDF 1.50 MB)
Sergei Tretiak and Andrei Piryatinski, T-12; CNLS; Avadh Saxena, T-11; Richard L. Martin, T-12; Alan R. Bishop, T-DO; A. Gambetta, C. Manzoni, E. Menna, M. Meneghetti, G. Cerullo, and G. Lanzani, Politecnico di Milano
T-14, Explosives and Organic Materials
- The
Rayleigh-Taylor Instability via Direct Simulation Monte Carlo (PDF 571
KB)
John L. Barber and Kai Kadau, T-14; Timothy C. Germann, X-1; Peter S. Lomdahl, T-14; Brad L. Holian, X-1; and Berni Alder, Lawrence Livermore National Laboratory - Coupling
Grain Scale and Bulk Mechanical Response of PBXs via Numerical Simulation (PDF
894 KB)
Scott Bardenhagen and Andrew Brydon, T-14 - Simulation
and Analysis of Real Foam Microstructures (PDF 716 KB)
Scott Bardenhagen, Andrew Brydon, and Lucas Wharton, T-14 - Influence
of Supercoiling on the Disruption of dsDNA (PDF 1.2 MB)
Shirish M. Chitanvis and Paul Welch, T-14 - Can
Low-Power Electromagnetic Radiation Disrupt Hydrogen Bonds in dsDNA? (PDF
911 KB)
Shirish M. Chitanvis, T-14 - Probing
the Physics of Mix (PDF 267 KB)
Shirish M. Chitanvis, T-14 - Multibillion-atom
Molecular Dynamics Simulations of Shockwave Phenomena on BlueGene/L (PDF
783 KB)
Timothy C. Germann and Brad L. Holian, X-1; and Kai Kadau and Peter S. Lomdahl, T-14 - Atomistic
Studies of Quasi-Static Compression in α-HMX (PDF 982 KB)
Eugenio Jaramillo and Thomas D. Sewell, T-14; and Alejandro Strachan, Purdue University - Inelastic
Deformation in Shock Loaded HMX (PDF 750 KB)
Eugenio Jaramillo and Thomas D. Sewell, T-14; and Alejandro Strachan, Purdue University - Direct
Observation of the alpha-epsilon Transition in Shock-Compressed Iron via
Nanosecond X-ray Diffraction (PDF 1.78 MB)
Kai Kadau, T-14; Timothy C. Germann, X-1; Peter S. Lomdahl, T-14; Brad L. Holian, X-1; D.H. Kalantar and J. Hawreliak, Lawrence Livermore National Laboratory; and K. Rosolankova and J.S. Wark, University of Oxford - Modeling
Strategies for Containing Pandemic Influenza in the U.S. (PDF 700 KB)
Kai Kadau, T-14; Timothy C. Germann, X-1; Peter S. Lomdahl, T-14; Norman L. Johnson, CHS; Tim McPherson, D-4; Ira M. Longini, Jr., Emory University; and Catherine A. Macken, T-10 - Detonation
Wave Profile in PBX 9501 (PDF 1.01 MB)
Ralph Menikoff, T-14 - The
Effects of Crowding in Dendronized Polymers (PDF 676 KB)
Paul M. Welch, T-14; and Cynthia F. Welch, LANSCE-12 - Parameterizing
Dynamic Field Simulations from Image Analysis (PDF 575 KB)
Paul M. Welch and Thomas D. Sewell, T-14; Kim Ø. Rasmussen, T-11; Shirish M. Chitanvis, T-14; and Turab Lookman, T-11 - A
Tunable Dendritic Molecular Actuator (PDF 581 KB)
Paul M. Welch, T-14 - Atomistic
Simulations of Chemical Reaction in Nanolaminates under Shock Loading (PDF
1.94 MB)
Shijin Zhao, T-14; Timothy C. Germann, X-1; and Alejandro Strachan, Purdue University
Part 2: Other T-Division Groups T-3 (Nonmaterials), T-4, T-6, T-7, T-8, T-10, T-13, T-15, T-16, T-QC
T-3 Fluid Dynamics (Nonmaterials)
- Multiphysics
Time Integration and Long Time Integration Error (PDF
1.14 MB)
Dana A. Knoll, Vincent A. Mousseau, Rick M. Rauenzahn, Katherine J. Evans, T-3; and Luis Chacón, T-15 - Nuclear
Reactor Safety (PDF
359 KB)
Vincent A. Mousseau, T-3 - Multiphase
Flow Approach Toward Fluid-Structure Interactions (PDF
953 KB)
Xia Ma, Qisu Zou, Duan Z. Zhang, and W. Brian VanderHeyden, T-3; and Nely Padial-Collins, CCS-2 - Acoustic
Wave Propagation in a Particle-Laden Gas (PDF
880 KB)
Peter J. O’Rourke, Michael C. Cline, and Manjit S. Sahota, T-3 - KIVA-4:
An Unstructured Version of KIVA-3V (PDF
1.35 MB)
David J. Torres, T-3 - Coupled
Chemical Climate Modeling (PDF
497 KB)
Mathew E. Maltrud, T-3; Scott Elliott, CCS-2; Shaoping Chu, EES-2; P. Jones, T-3; and J. Drake, Oak Ridge National Laboratory - Temporal
Accuracy of the Solution of Radiation Hydrodynamics Equations (PDF
740 KB)
Rick M. Rauenzahn, Vincent A. Mousseau, and Dana A. Knoll, T-3
T-4, Atomic and Optical Theory
- Small
Polarons in a Dilute Bose-Einstein Condensate (PDF
714 KB)
Fernando M. Cucchietti and Eddy Timmermans, T-4 - Spectroscopic
Characterization of an Ultrashort Laser Driven Ar Cluster Target (PDF
1.13 MB)
Manolo Sherrill, Joseph Abdallah, Jr., George Csanak, T-4; Evan Dodd, X-1; Yuji Fukuda, JAERI, Kyoto, Japan; and Anatoly Faenov, VNIIFTRI Moscow, Russia - Ab-initio
Simulations of the Nonequilibrium Properties of Warm Dense Gold (PDF
589 KB)
Stephane Mazevet, T-4; and J. Clérouin, P.M. Anglade, V. Recoules, and G. Zerah, CEA/DAM Île-de-France - Improvements
to the Finite-Temperature Average-Atom Model (PDF
416 KB)
James Colgan, George Csanak, and Lee A. Collins, T-4; Christopher J. Fontes, X-1 - Triple
Photoionization of Li and Be (PDF
312 KB)
James Colgan, T-4 - Mean-Field
Statistical Theory of Finite Quantum Systems with Applications to Hot Dense
Plasmas (PDF
277 KB)
Sergey A. Ponomarenko, George Csanak, David P. Kilcrease, and Manolo Sherrill, T-4
- Oscillating
Burning on Accreting Neutron Stars (PDF
1.29 MB)
Alexander Heger, T-6; Andrew Cumming, McGill University; and Stan Woosley, University of California, Santa Cruz - Hydrodynamic
Simulations of He-shell Flash Convection (PDF
2.22 MB)
Falk Herwig, T-6; Bernd Freytag, T-6/Michigan State University/Uppsala University; Robert M. Hueckstaedt and Francis X. Timmes, X-2
T-7, Mathematical Modeling and Analysis
- A
Family of Mimetic Finite Difference Methods on Polygonal and Polyhedral Meshes (PDF
663 KB)
Franco Brezzi, Konstantin Lipnikov, and Valeria Simoncini, T-7 - New
Discretization Methodology on Generalized Polyhedral Meshes (PDF
889 KB)
Franco Brezzi, Konstantin Lipnikov, and Mikhail Shashkov, T-7 - Interface
Reconstruction in Multifluid Flow Simulations (PDF
378 KB)
Rao Garimella, Vadim Dyadechko, Blair Swartz, and Mikhail Shashkov, T-7 - Bloch-Front
Turbulence in a Periodically Forced Belousov-Zhabotinsky Reaction (PDF
437 KB)
Aric Hagberg, T-7 - Rare
Events in Turbulence Might Not Be So Rare (PDF
450 KB)
Susan Kurien, T-7 - Differential
Equations in Random Domains (PDF
462 KB)
Daniel M. Tartakovsky, T-7; and Dongbin Xiu, Purdue University
T-8, Elementary Particles and Field Theory
- Inverse-Scattering
Theory and the Density Perturbations from Inflation (PDF
755 KB)
Salman Habib, T-8; Katrin Heitmann, ISR-1; and Gerard Jungman, T-6
T-10, Theoretical Biology and Biophysics
- Conformational
Dependence of Enzyme Function (PDF
867 KB)
Montiago X. LaBute, Paul W. Fenimore, Chang-Shung Tung, Benjamin H. McMahon, T-10 - Nanocomputers
Inside Our Bodies: Understanding How the Ribosome Decodes Genetic Information (PDF
3.3 MB)
Kevin Y. Sanbonmatsu, T-10
- Application
of Optically Detected Magnetic Resonance in a Nanoprobe to Measure-ment of
Single Electron and Nuclear Spin States (PDF
820 KB)
Gennady P. Berman, T-13; Alan R. Bishop, T-DO; Boris M. Chernobrod, T-13; Marilyn E. Hawley and Geoffrey W. Brown, MST-8; and Vladimir I. Tsifrinovich, Polytechnic University - Collective
Decoherence of the Superpositional Entangled States in Quantum Shor Algorithm (PDF
537 KB)
Gennady P. Berman and Dmitry I. Kamenev, T-13; and Vladimir I. Tsifrinovich, Polytechnic University - Iterative
Algorithm for Finding Frequent Patterns in Transactional Databases (PDF
476 KB)
Gennady P. Berman, Vyacheslav N. Gorshkov, Edward P. MacKerrow, T-13; and Xidi Wang, Citigroup, Sao Paulo, Brazil - Novel
Opto-Nanomechanical Photodetector for Improving the Sensitivity of LIDAR
and Local Optical Sensors (PDF
519 KB)
Gennady P. Berman, T-13; Alan R. Bishop, T-DO; Boris M. Chernobrod, T-13; and Marilyn E. Hawley and Geoffrey W. Brown, MST-8 - Quasiclassical
Model of Spin Diffusion and Relaxation in a Nonuniform Magnetic Field (PDF
977 KB)
Gennady P. Berman, Boris Chernobrod, Vyacheslav N. Gorshkov, T-13; and Vladimir I. Tsifrinovich, Polytechnic University - Sub
Shot-Noise Phase Sensitivity with a Bose-Einstein Condensate Mach-Zehnder
Interferometer (PDF
686 KB)
Gennady P. Berman, T-13; Alan R. Bishop, T-DO; Lee A. Collins, T-4; and Luca Pezzé and Augusto Smerzi, T-13
- A
Nonlinear, Fully Coupled Moving Mesh Adaptive Grid Strategy (PDF
1.37 MB)
Luis Chacón and Giovanni Lapenta, T-15 - Single
Helicity States in Reversed Field Pinches (PDF
939 KB)
Gian Luca Delzanno, Luis Chacón, and John M. Finn, T-15 - Kink
Stability with Line Tying (PDF
812 KB)
Evstati G. Evstatiev, Gian Luca Delzanno, and John M. Finn, T-15 - Regression
in the Presence of Strongly Correlated Data (PDF
491 KB)
Christopher S. Jones and John M. Finn, T-15; and Nicolas Hengartner, D-1 - NUTHELLA:
A Simulation Tool for Generation IV Nuclear Reactors (PDF 825 KB)
Giovanni Lapenta, T-15 - Electrostatic
Fields Mediate Micro/Macro Coupling in Plasmas (PDF
1 MB)
Giovanni Lapenta, T-15; William Daughton, X-1; Thomas Intrator, P-24; and Benoit Lavraud, ISR-1 - Virtual
Nanoscience Laboratory: A Tool for the Mesoscale Simulation of Nanomaterials (PDF
639 KB)
Giovanni Lapenta and Gianluca Zuccaro, T-15 - PARSEK:
A New Integrated Package for Plasma Simulation Based on Particles (PDF
803 KB)
Giovanni Lapenta and Stephano Markidis, T-15
- Symmetry
of the Relativistic Quantum Mechanical Harmonic Oscillator and the Antinucleon
Spectrum in Nuclei (PDF
416 KB)
Joseph N. Ginocchio, T-16 - Calculation
of Neutron Spectra in beta-delayed Neutron-Emission (PDF
781 KB)
Toshihiko Kawano, Peter Möller, and William B. Wilson, T-16 - Determination
of Am Fission Barriers from Calculated High-Dimensional Potential-Energy
Surfaces (PDF
1.21 MB)
Peter Möller, T-16 - The
Reactions 13C(p,γ) 14N and 10B(p,a) 7Be (PDF
614 KB)
Philip R. Page and Gerald M. Hale, T-16
- Sub-Planck
Structures in Phase Space and Heisenberg-Limited Measurements (PDF
941 KB)
Diego A. R. Dalvit and Wojciech H. Zurek, T-QC; and Luiz Davidovich and Fabricio Toscano, Federal University, Rio de Janeiro, Brazil - Shock
Waves in Ultracold Atomic Gases (PDF
468 KB)
Bogdan Damski, T-QC
