FIST

Software Development

ABOUT FIST

FIST: Calculates transition rate from a core orbital to an orbital in the unoccupied conduction band using Slater's transition state theory [1].  Implementation of FIST is based on the orthogonalized linear combination of atomic orbital (OLCAO) [2] method.  The orthogonalization process, found similarly in OPW (orthogonalized plane wave) method, is effect in reducing further the orbital numbers on top of the already compact LCAO orbitals.

FEATURES OF SOFTWARE:

  • Site specific XANES/ELENS calculationDipole approximation for transition matrix calculation
  • Efficient one SCF calculation to computer the transition matrix
  • Integral reuse for multi-edge calculations
  • Gamma point only, suitable for large biomolecule
  • The occupation of the core orbital can be adjusted
  • Multiple core-hole interaction can be calculated
  • Relativistic effect is assessed by comparing all-electron atom calculation and reference FIST calculation

SYSTEMS HAVE BEEN STUDIED BY FIST:

  • Diamond K-edge
  • Fe K, L-edge in Ferrocene peptide
  • Co K-edge in Vitamin B12 and its derivatives [3]
  • C, O K-edge in DNA

REFERENCES

  • [1] J.C. Slater, Quantum Theory of Molecules and Solids (McGraw-Hill, New York, 1974); J.C. Slater and J. Wood, Int. J. Quantum Chem. 4, 3(1971); J.C. Slater, J.B. Mann, T.M. Wilson, and J.H. Wood, Phys. Rev. 184, 672(1969)
  • [2] W. Y. Ching, J. Am. Ceram. Soc., 73, 3135-59 (1990)
  • [3] Lizhi Ouyang, Paul Rulis, Wai-Yim Ching; Miroslav Slouf, Giorgio Nardin, Lucio Randaccio "Electric Structure and Bondings in Hydroxocobalamin? Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy, 61, 1647, 2005 (invited)

 

 

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webpage contact:
Lizhi Ouyang