Acta Crystallographica Section A
Acta Crystallographica
Section A
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Acta Cryst.
(2006).
A
62
,
309-315
https://doi.org/10.1107/S0108767306021295
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Download citation
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Fitting valence charge densities at a crystal surface
L. D. Marks
,
J. Ciston
,
B. Deng
and
A. Subramanian
A method is reported for the parameterization of bulk charge density exploiting density functional calculations which can be used to generate an improvement over a neutral atom model.
Keywords:
charge density
;
data fitting
;
density functional theory
;
surfaces
.
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