Computational Methods: Multiscale Modeling
ORAL · V9 ·
Presentations
-
Step decoration studied with first-principles statistical mechanics
ORAL
–
Authors
-
Yongsheng Zhang
- Fritz-Haber-Institut der Max-Planck Gesellschaft
-
Karsten Reuter
- Fritz-Haber-Institut der Max-Planck Gesellschaft
- Fritz-Haber-Institut der MPG
- Fritz-Haber-Institut, Faradayweg 4-6, D-14195 Berlin (Germany)
- Fritz-Haber-Institut, Faradayweg 4-6, D-14195 Berlin
-
-
Non-Adiabatic Transition Path Sampling: Application to a Model Proton-Transfer Reaction
ORAL
–
Authors
-
Laura J. Kinnaman
- Physics, U. of Notre Dame
-
Steven A. Corcelli
- Chemistry \& Biochemistry, U. of Notre Dame
-
Kathie Newman
- Physics, U. of Notre Dame
- University of Notre Dame
-
-
First-passage Monte Carlo for materials under irradiation
ORAL
–
Authors
-
Aleksandar Donev
- Lawrence Livermore National Labs
-
Vasily Bulatov
- Lawrence Livermore National Labs
-
-
OPAL: A New Multiscale Software Architecture Based on MPI-2
ORAL
–
Authors
-
Yun-Wen Chen
- Quantum Theory Project and Department of Physics, University of Florida
-
Chao Cao
- University of Florida
- Quantum Theory Project and Department of Physics, University of Florida
-
Ming Zhang
- Quantum Theory Project and Department of Computer and Information Science and Engineering, University of Florida
-
Erik Deumens
- Quantum Theory Project and Department of Chemistry and Department of Physics, University of Florida
-
Hai-Ping Cheng
- University of Florida
- Quantum Theory Project and Department of Physics, University of Florida
- Physics Dept., U. Florida
- Quantum Theory Project, Department of Physics, University of Florida
- University of Florida, Gainesville
-
-
MP2 calculations for solid state systems
ORAL
–
Authors
-
Martijn Marsman
- Faculty of Physics, University Vienna, and Center for Computational Materials Science
- Faculty of Physics, University of Vienna and Center for Computational Materials Science
-
Georg Kresse
- Faculty of Physics, University Vienna, and Center for Computational Materials Science
- Faculty of Physics, University of Vienna and Center for Computational Materials Science
-
-
New approaches to the prediction of thermodynamic stability of crystal structures
ORAL
–
Authors
-
Johannes Voss
- Materials Research Department, Risoe National Laboratory, DTU; Center for Atomic-Scale Materials Design, Department of Physics, DTU
-
Tejs Vegge
- Materials Research Department, Risoe National Laboratory, DTU
-
-
Solidifying semiconductor nanocrystals from melts: Molecular dynamics simulations
ORAL
–
Authors
-
Tianshu Li
- Department of Chemistry, University of California, Davis
-
Davide Donadio
- UC Davis
- ETH Zurich
- Department of Chemistry, University of California, Davis
-
Giulia Galli
- University of California-Davis
- UC Davis
- Department of Chemistry, University of California, Davis
- University of California, Davis
- Department of Chemistry, University of California, Davis, CA 95616, USA
- University of California Davis
-
-
Ab-Initio Density Functional Calculation of Interatomic Potentials for Large-scale Atomistic Material Simulations.
ORAL
–
Authors
-
G.L. Zhao
- Department of Physics and High Performance Computing Laboratory, Southern University and A\&M College, Baton Rouge, Louisiana 70813
-
Shizhong Yang
- Department of Physics, Southern University and A\&M College
- Physics Department, Southern University and A\&M College, Baton Rouge, LA70813
-
-
A New Look at the Evaluation of Embedded Atom Potential Models.
ORAL
–
Authors
-
James Glosli
- Lawrence Livermore National Laboratory
- Lawrence Livermore Natl Lab
-
Kyle Caspersen
- Lawrence Livermore National Laboratory
-
David F. Richards
-
Robert E. Rudd
- Lawrence Livermore National Laboratory
-
Fred H. Streitz
- Lawrence Livermore National Laboratory
-
-
Electronic structure from Maximum Entropy optimization: Applications to band energy and electronic force computation
ORAL
–
Authors
-
Hiro Shimoyama
- The University of Southern Mississippi
-
Parthapratim Biswas
- The University of Southern Mississippi
-
-
Lagrangian Time-Reversible Born-Oppenheimer Molecular Dynamics
ORAL
–
Authors
-
Anders Niklasson
- Theoretical Division Los Alamos National Laboratory
-
-
First-principles calculation combined with multicanonical simulation
ORAL
–
Authors
-
Yoshihide Yoshimoto
- ISSP, University of Tokyo, 5-1-5 Kashiwa-no-ha, Kashiwa, 2778581, Japan
-
-
Topological Properties of Microstructures in Nanocrystalline Materials.
ORAL
–
Authors
-
Tao Xu
- Georgia Institute of Technology
-
Mo Li
- Georgia Institute of Technology
-
-
XML Tools for First-Principles Molecular Dynamics Simulations
ORAL
–
Authors
-
F. Gygi
- UC Davis
- University of California Davis
- University of California, Davis
- Dept. of Applied Science, UC Davis
-
-
Approximating Densities of States with Gaps using Maximally Broken Time-Reversal Symmetry
ORAL
–
Authors
-
Roger Haydock
- University of Oregon
-
C.M.M. Nex
- University of Oregon
-