NREL Computational Sciences Center

5:29 pm in Test by CSS

Mission Statement

The mission of the Scientific Computing Center is to perform world-class computational science research and provide high performance computing capabilities, leadership, and expertise enabling advances in the leading edge of renewable energy and energy efficiency technologies.


  • Instill a culture of numerical simulation and high performance computing at NREL.
  • Provide state-of-the-art high performance computing capabilities.
  • Collaborate with NREL scientists on the design of data structures, software systems, algorithms, and numerical methods for efficient simulation and modeling.
  • Enable the best research and analysis in renewable energy and energy efficiency technologies through the creation of virtual laboratories and problem solving environments that provide virtual proximity between collaborators, computers, equipment, and data.


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.


  • 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


  • 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.


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