National Renewable Energy Laboratory

Computational Sciences

Capabilities

The Scientific Computing Center's capabilities include a variety of high performance computer systems, numerical modeling, applications, data visualization capabilities, and the expertise in their use.

NREL researchers are using molecular dynamics modeling to study renewable hydrogen generation from green algae. For more information see the project page.

Expertise

• Scientific Computing and Engineering Analysis
• Application Porting
• Parallel Programming and Libraries
• Evolutionary Optimization Methods
• Performance Analysis
• UNIX/Linux
• Batch Queuing Systems
• Materials Theory
  • First principles DFT total energy calculations
  • DFT linear response program
  • Empirical pseudopotential method for larger systems
  • Monte Carlo simulations

Applications

• Computational Material Science (VASP, Wien2k)
• Computational Chemistry (Gaussian, NW Chem)
• Computational Biology (Charmm)
• Large Scale Molecular Dynamics (NAMD)
• Computational Fluid Dynamics (Ansys, Fluent)
• Scientific Libraries (LAPACK, BLAS, FFTs, HDF (Hierarchical Data Format))

3D Stereo Data Visualization

The Center provides cutting-edge tools and techniques for stereo 3D analysis and visualization of complex scientific data. Using advanced computer graphics techniques it enables researchers to explore results from numerical analysis and extract meaning from complex, time varying, multi-dimensional data sets. The scientific visualization tools within the Center support inter-disciplinary research and collaboration efforts both within NREL and with outside institutions.

• Review details of the available facilities, hardware and software.
• View recent movies presenting research conducted within the lab