Lizhi Ouyang, Physics / 3500 John A. Merritt Blvd, Nashville, TN 37209
    Tel:615.963.7764    Fax: 615.963.5099    Email:    


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Last updated:
08. 31. 2009 13:58:13


    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 FIST are listed:

  • Site specific XANES/ELENS calculation
  • Dipole 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

[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)