ISSN:
1432-2234
Keywords:
Density matrix
;
Electron density
;
Momentum density
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Summary One-electron density matrices, which are representable in single-centers-orbital basis sets, have been investigated with respect to their reconstruction from densities. The maximum allowed dimension for reconstruction from a combination of position & momentum density dependent properties is only slightly bigger than the dimension in the case of position (or momentum) densities only. Since for a given one-particle basis of dimensionM, the number of one-matrix elements which can be determined is also of orderM only, while the total number of one-matrix elements is of orderM 2, it is in general necessary to introduce severe constraints and restrictions. The accuracy demands on the data and algorithms increase exponentially for linearly increasing size of basis set.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01113293
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