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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 multiedge calculations;
 Gamma point only, suitable for large biomolecule;
 The occupation of the core orbital can be
adjusted;
 Multiple corehole interaction can be calculated;
 Relativistic effect is assessed by comparing
allelectron atom calculation and reference FIST calculation;
Systems have been studied by FIST
References:
[1] J.C. Slater, Quantum Theory of Molecules and Solids (McGrawHill,
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, 313559 (1990)
[3] Lizhi Ouyang, Paul Rulis, WaiYim 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)

