Program overview

MONDAY AFTERNOON, 25 AUGUST 1997

15:30 C1.01 Why use two computational methods to solve one problem?

I.I. Mazin (NRL and CSI, George Mason University), D.J. Singh (NRL)

15:42 C1.02 Electronic structure of C and Si impurities in cubic boron nitride, aluminum nitride, and gallium nitride

E.A. Pentaleri, V.A. Gubanov, C. Boekema (Physics Department, San Jose State University), C.Y. Fong, Barry M. Klein (Physics Department, University of California, Davis)

15:54 C1.03 \emphAb initio Studies of Relaxation, Stress and Reconstruction at Mg Surfaces

Pavlin Staikov, Talat S. Rahman (Kansas State University)

16:06 C1.04 Visualizing Density Functional Theory

Brian Davidson, David Patton, Mark Pederson (Naval Research Laboratory, Washington, DC)

16:18 C1.05 Anharmonic effects in the A15 compounds induced by sublattice distortion

Z. W. Lu, Barry M. Klein (Univ. of California at Davis)

16:30 C1.06 Quasi-harmonic Calculations of the Thermal Expansion of Metals

Andrew A. Quong (Sandia National Laboratories, Livermore, CA)

16:42 C1.07 Understanding instabilites in early transition metal carbonitrides---A case study of MoC and MoN

Gus L. W. Hart, Z. W. Lu, Barry M. Klein (University of California, Davis)

16:54 C1.08 The reduced-cell multipole method for Ewald summations

Chris H.Q. Ding (NERSC, Lawrence Berkeley National Laboratory)

15:30 C2.01 Decoherent Histories and Non-adiabatic Quantum Molecular Dynamics Simulations.

Eric Bittner (University of Houston)

15:42 C2.02 Algorithm of molecular mechanics and molecular dynamics calculations for aperiodic systems

Hanae Nozaki, Satoshi Itoh (Advanced Research Laboratory, Toshiba Corporation)

15:54 C2.03 ab initio MD Simulation of Amino Acids in Water

D. Hohl (Dept. of Chemistry, Stanford University), E. Bittner (Dept. of Chemistry, University of Houston)

16:06 C2.04 Elongational viscosities from nonequilibrium molecular dynamics simulations of oscillatory elongational flow

B.D. Todd (Cooperative Research Centre for Polymers, c/- CSIRO Division of Chemicals and Polymers, Private Bag 10, Rosebank MDC, Clayton, Victoria 3169, Australia), Peter J. Daivis (Department of Applied Physics, Royal Melbourne Institute of Technology, GPO Box 2476V, Melbourne, Victoria, Australia)

16:18 C2.05 Massively Parallel Constrained Force Algorithm for MD Simulation of Polymers and Dendrimers

Amir Fijany (JPL, Caltech), Tahir Cagin, Andres Jaramillo-Botero (MSC, Caltech), Sandeep Gulati (JPL, Caltech), William A. Goddard III (MSC, Caltech)

16:30 C2.06 Parallel Molecular Dynamics Studies of Thin Fluid Films

Somnath Pal (Penn. State Univ.)

16:42 C2.07 Analyzing thin-film deposition and etching by molecular dynamics simulation on parallel processors

Xianzhu Tang, Yuefan Deng (SUNY Stony Brook)

16:54 C2.08 Ab-initio molecular dynamics study of silicon twelve and thirteen microclusters with LDA's and generalized gradient approximations

Haruki Eguchi (Research Institute, Ishikawajima Harima Heavy Industries, Co. Ltd), Kazuo Tsumuraya (School of Sci. and Eng., Meiji university), Shigemitsu Kihara (Research Institute, Ishikawajima Harima Heavy Industries, Co. Ltd)

15:30 C3.01 Simulations of the Nanometric Optical Near-Field using Finite Difference Time Domain method

Randy X. Bian (Pacific Northwest National Laboratory P. O. Box 999, K9-30 Richland, WA 99352, USA (509)372-6141 (office) (509)372-6168 (fax) Email: x_bian@pnl.gov), Novotny Lukas, X. Sunney Xie (Pacific Northwest National Laboratory)

15:42 C3.02 A Phenomenological Model of Industrial Gas Sensors

J.T. Woestman, E.M. Logothetis, M.D. Shane, A.D. Brailsford (Ford Motor Company)

15:54 C3.03 Numerical Simulation of Silicon Carbide Composite Diode Structure for Power Applications

Alexander Brailovsky, Zinovi Gribnikov, Vladimir Mitin (Department of ECE, Wayne State University, Detroit, MI 48237)

16:06 C3.04 Computer-Aided Design of Liquid Crystals: A Mean Field Approach

Titus Weider, Matthew A. Glaser, Noel A. Clark (Dept.\ of Physics, U.\ of Colorado, Boulder)

16:18 C3.05 Modeling the Spreading, Melting and Solidification of Alloys

James Warren (Metallurgy Division/Center for Theoretical and Computational Materials Science, NIST)

16:30 C3.06 Rigidity in Network Glasses and Macromolecules

D. J. Jacobs, M. F. Thorpe (Michigan State University)

16:42 C3.07 Self-Consistent PRISM Studies of Polymers in the Condensed Phase

J.D. Weinhold, J.G. Curro (Sandia National Laboratories)

16:54 C3.08 Reduction Methods Evaluation and Application of scale models for thermal \singularities

Ben. Y bedouani (EDRL/NRCan), J. P Faulot (PhR/DER/EDF), M. Thelliez (Universite Paris VI)

15:30 C4.01 An Object-Oriented Implementation of a Multi-Purpose Technique for Numerical Simulations in Materials Science

Wolfram T. Arnold, Roger Haydock (Department of Physics, University of Oregon, Eugene, OR)

15:42 C4.02 Parallel and Portable Monte Carlo Particle Transport

S.R. Lee, J.C. Cummings (Los Alamos National Laboratory), S.D. Nolen (Texas Aamp;M University), N.D. Keen (University of New Mexico)

15:54 C4.03 A C++ library to simulate quantum trajectories

Todd Brun (Institute for Theoretical Physics, UCSB), Rüdiger Schack (Royal Holloway, London)

16:06 C4.04 Numerical Analysis Objects

Michael Henderson (IBM Research)

16:18 C4.05 Parallel Object-Oriented Methods and Applications

S.R. Karmesin, J.V.W. Reynders, J.C. Cummings, T.J. Williams, B.F. Humphrey, P.H. Beckman (Los Alamos National Laboratory)

16:30 C4.06 Grid : A Graphical Object Connecting Language

Ian Taylor, Bernard Schutz (University of Wales, Cardiff)

C4.07

16:54 C4.08 Object-Oriented Fast Multipole Simulation: Magnetic Colloids

Pieter Visscher, Yüksel Günal (University of Alabama)

C4.09 The Generalized Balanced Ternary (GBT) Applied to High-Performance Computational Algorithms

R. E. De Kinder Jr. (NMSU), J. R. Barnes (Litton PRC)