The AI2PS code

AI2PS (ABINIT to Phonon Spectra)

Vibrational properties--such as crystallographic and EXAFS Debye-Waller factors, vibrational free energies, and phonon contributions to the electron self energy--are key to understanding many aspects of materials beyond ground state electronic structure. Thus, their simulation using first principles methods is of particular importance.

Many of these vibrational properties can be calculated from the dynamical matrix and electron-phonon coupling coefficients obtained from ABINIT calculations. To this end, we have developed AI2PS, an analysis tool that interfaces ABINIT with DMDW (FEFF) to provide a number of these vibrational properties. The interface includes an ABINIT driver, data translation utilities, and options for several applications. This interface is intended to be user-friendly and thus also amenable to non-expert users.

An update on the AI2PS software was presented at the recent APS March Meeting.

Relevant Papers

  • ABINIT : First-principles approach of materials and nanosystem properties, X. Gonze et al., Computer Phys. Commun. 180, 2582-2615 (2009).
  • A brief introduction to the ABINIT software package, X. Gonze et al., Zeit. Kristallogr. 220, 558-562 (2005).
  • Theoretical X-Ray Absorption Debye-Waller Factors, F. D. Vila, J. J. Rehr, H. H. Rossner, H. J. Krappe, , Phys. Rev. B 76, 014301 (2007).
  • Coupled Electron-Phonon System, S. Engelsberg and J. R. Schrieffer, Phys. Rev. 131, 993 (1963).
  • Effects on Recoil of Shake-Up Spectra in Metals L. Hedin, Physica Scripta 21, 477 (1980).
  • Multiple Plasmon Satellites in Na and Al Spectral Functions from Ab Initio Cumulant Expansion, F. Aryasetiawan et al., Phys. Rev. Lett. 77, 2268 (1996).
  • Complex Quasiparticle Band Structure Induced by Electron-Phonon Interaction, A. Eiguren and C. Ambrosch-Draxl, Phys. Rev. Lett. 101, 036402 (2008).

Supported by: NSF Grant PHY-0835543