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

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 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;

• 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)