To facilitate the simulation of near-edge x-ray absorption fine structure (NEXAFS) spectra using established methods based on constrained density functional theory (DFT), we have developed a web-based interface which enables the user to launch such simulations on high-performance computing resources at the National Energy Research Scientific Computing Center (NERSC). Using the NERSC web toolkit (NEWT), we have written a web-interface to run highly parallelized DFT calculations based on this Web2.0 API. The interface enables the user to upload/build their molecule/crystal of choice, visualize it, generate its NEXAFS spectrum and interpret spectral features based on visualization of electronic excited states.

This tool uses modern HTML 5 techniques, and is not buit with backwards compatibility for IE. Please use a different browser, such as the latest Firefox or Google Chrome for full functionionality. Other browsers are not tested.

Please send questions and comments regarding the website to dgprendergast@lbl.gov. FAQ and Tutorial