Research

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

• 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

• Los Alamos National Laboratory: Institutional Computing Program
• National Energy Research Scientific Computing Center (NERSC)
• Oak Ridge Leadership Computing Facility (OLCF)