SCIENTIFIC COMPUTING AND VISUALIZATION

• Basic molecular dynamics (MD) algorithms
  • Integration of ordinary differential equations; periodic boundary condition; linked-list cells
• Parallel MD
  • Spatial decomposition (interprocessor caching and migration); load balancing; scalability analysis; asynchronous MD
  • Message passing interface (MPI) vs. shared memory (OpenMP) programming
  • Hybrid MPI+OpenMP programming
  • Data-parallel accelerator programming (e.g., GPU-CUDA, OpenMP offload, SYCL)
• Grid/cloud scientific computing
  • Computation steering on the Grid/cloud--integrated parallel computing, data storage, and visualization resources via high-speed networks (e.g., Globus, Grid RPC, MapReduce)
  • Grid/cloud enabling parallel applications
• Scientific visualization
  • OpenGL programming
  • Scientific visualization software--OVITO, VMD, VisIt, ParaView
  • Virtual environment programming--CAVE Library, ImmersaDesk, tiled display, head-mounted display
• Scientific data management/mining
  • Data compression for scalable I/O
  • Graph-based knowledge discovery
  • In situ data analysis
• Object-oriented scientific programming
  • Parallel software tools for irregular data structures; object-oriented MD; scripting wrappers
• Other simulation methods
  • Stochastic simulations: Monte Carlo method
  • Continuum simulations: Schrodinger equation in quantum mechanics