Research
Accelerated Molecular Dynamics
Accelerated Molecular Dynamics
- Development of Accelerated MD (AMD) methods
- Development of scalable AMD codes
- Application of AMD to problems in materials science
Sampling Techniques
- Gibbs sampling
- Adaptive Replica Exchange methods
- Multicanonical sampling
- Grand-canonical sampling
Multiscale Modeling
- Quasicontinuum/Coarse-grained MD method
Computational Materials Science
- Plasma/surface interactions for fusion applications [https://collab.cels.anl.gov/display/PSIscidac/Plasma+Surface+Interactions]
Funding
Funding
- Los Alamos National Laboratory: Laboratory Directed Research and Development
- US Department of Energy, Office of Science:
- Office of Basic Energy Sciences (BES)
- Scientific Discovery through Advanced Computing (SciDAC)
- Advanced Scientific Computing Research (ASCR)
Computing
Computing
- Los Alamos National Laboratory: Institutional Computing Program
- National Energy Research Scientific Computing Center (NERSC)
- Oak Ridge Leadership Computing Facility (OLCF)