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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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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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
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