Acknowledgements and history

From FEFF

The principal investigator of the feff project is:

John J. Rehr, Principal Investigator
Department of Physics, BOX 351560 University of Washington, Seattle, WA 98195
email: jjr@uw.edu
telephone: (206) 543-8593, FAX: (206) 685-0635

The full FEFF9 code is copyright protected software and users must obtain a license from the University of Washington Office of Technology Transfer for its use. See Appendix A for complete copyright notice and other details. Documentation and information on how to obtain the code can be found at the feff Project WWW URL:

http://www.feffproject.org/feffproject-feff.html

or by e-mail to the FEFF Project Coordinator at feff@uw.edu.


Please cite FEFF and an appropriate FEFF reference if the code or its results are used in published work. See Appendix C for a list of appropriate citations.

The main reference for calculations using the current version FEFF9 is:

"Parameter-free calculations of X-ray spectra with FEFF9", J.J. Rehr, J.J. Kas, F.D. Vila, M.P. Prange, K. Jorissen, Phys. Chem. Chem. Phys. 12 (21) 5503-5513 (2010).


References for the theory of FEFF are:

"Ab initio theory and calculations of X-ray spectra", J.J. Rehr, J.J. Kas, M.P. Prange, A.P. Sorini, Y. Takimoto, F.D. Vila, Comptes Rendus Physique 10 (6) 548-559 (2009)

and for EXAFS theory:

"Theoretical Approaches to X-ray Absorption Fine Structure", J. J. Rehr and R. C. Albers, Rev. Mod. Phys. {\bf72}, 621, (2000).



FEFF Project Developers The core developers team for feff9 consists of the following people :

  • Kevin Jorissen FEFF9, implemented relativistic electron-energy loss spectroscopy calculations

and k-space algorithms;

  • Fernando D. Vila implemented improved Debye-Waller factors;
  • Micah Prange developed the feff/optical constant extension;
  • Joshua Kas the many-pole self-energy and improved treatments of inelastic losses;
  • Yoshinari Takimoto implemented the RPA core hole;
  • Adam Sorini investigated inelastic mean free paths;
  • Aleksi Soininen implemented q-dependent NRIXS calculations;
  • Alexei Ankudinov added TDLDA, automated XMCD calculations, and the full-potential generalization.

The JFEFF GUI was originally developed by David Bitseff. Later, remote ssh, MPI, and cloud computing functionality, were added by Lukas Svec. Further improvements were made by Kevin Jorissen

Alexei Ankudinov was the principal developer for the feff8 series which included automated self-consistent potentials, calculations of the `DOS, the Fermi level, and charge transfer. Alexei also added calculations of elastic scattering amplitude, x-ray natural circular dichroism and nonresonant x-ray emission, and quadrupolar transitions. Bruce Ravel developed the full multiple scattering (FMS) algorithm in feff8 which is necessary for the SCF loop, DOS and for FMS/LU XANES calculations. A. Nesvizhskii added new routines for TDLDA and sum-rules applications. Anna Poiarkova and Patrick Konrad contributed algorithms codes for calculating multiple-scattering Debye-Waller factors and anharmonic contributions. Jim Sims (NIST) extended the code for MPI based parallel execution, in collaboration with C. Bouldin and J. Rehr. The high-order multiplescattering routines, pathfinder and correlated Debye-Waller routines were developed by Steven Zabinsky and J. Rehr for feff5 and 6 and are largely intact in subsequent versions. The Hedin-Lundqvist self-energy and phase shift routines were developed by Jose Mustre de Leon, Dan Lu, J. Rehr, and R.C. Albers.

References for previous feff versions and implementations mentioned above can be found in the appendix.

The authors thank many users of experimental versions of the feff9 code for feedback, suggestions and bug reports. The authors also thank R.C. Albers, K. Baberschke, C. Bouldin, C. Brouder, G. Brown, S.D. Conradson, F. Farges, G. Hug, M. Jaouen, J. Sims, H. Ebert and E. Stern for useful comments and suggestions.



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