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Study of the physisorption of CO on the MgO(100) surface using the approach of Kohn-Sham equations with constrained electron density

✍ Scribed by Tomasz Adam Wesołowski; Nathalie Vulliermet; Jacques Weber


Book ID
114143258
Publisher
Elsevier Science
Year
1998
Tongue
English
Weight
152 KB
Volume
458
Category
Article
ISSN
0166-1280

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📜 SIMILAR VOLUMES


Kohn-Sham equations with constrained ele
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A new method for calculating the ground state electron density of interacting molecules is presented. The supermolecule electron density is obtained using an iterative procedure. At each step the electron density of one molecule is calculated using previously introduced Kohn-Sham equations with cons

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We analyze differences between ground-state electron densities of a model molecular complex obtained by solving the Kohn᎐Sham equations with constrained electron density Ž .w Ž .x KSCED Wesolowski and Warshel, J. Phys. Chem. 97, 8050 1993 and as a solution of the standard Kohn᎐Sham equations applied