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Density matrix model for coherent x‐ray diffraction: Study of experimental factors related to idempotency
Author(s) -
Clinton W. L.,
Frishberg C. A.,
Goldberg M. J.,
Massa L. J.,
Oldfield P. A.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560240856
Subject(s) - idempotence , density matrix , diffraction , matrix (chemical analysis) , quantum , iterative method , mathematics , molecule , statistical physics , physics , quantum mechanics , materials science , algorithm , pure mathematics , composite material
Attention is drawn to the importance of including the restrictions of quantum mechanics in a description of x‐ray coherent diffraction. A numerical algorithm accomplishing this is presented in the form of iterative density matrix equations. These are analyzed in terms of the number of free parameters required to represent a molecule. Also, it is shown that the common difficulty of correlation of parameters is alleviated in the method herein presented. The standard assumptions for treating temperature effects are discussed.