Scientific Cloud Computing
Execute High-Performance calculations without buying computer hardware or installing parallel software. The SC2IT interface deploys your calculations on preconfigured compute clusters in the Amazon EC2 Cloud.
BSE Approach for Spectroscopy
The OCEAN and AI2NBSE codes calculate XAS using the Bethe-Salpeter approach to account for Many-Body effects. These codes build on the popular ABINIT band-structure GW platform and the NIST BSE solver.
The FEFF9 Code
FEFF9 is a popular Green's Function code that calculates X-ray Absorption Spectroscopy and related quantities. The latest version includes a friendly GUI and runs on all platforms.
Check out our latest research reports and find reference materials on our methods.
X-ray absorption Debye-Waller factors from ab initio molecular dynamics –F.D. Vila et al., Phys. Rev. B 85 024303 (2012)
A high performance scientific cloud computing environment for materials simulations–K. Jorissen et al., Comp. Phys. Comm. 183 1911 (2012).
Hubbard model correction in real-space x-ray spectroscopy theory –T. Ahmed et al., Phys. Rev. B 85 165123 (2012)
Theoretical optical and x-ray spectra of liquid and solid H2O –J. Vinson et al., Phys. Rev. B 85 045101 (2012)