| Autor: |
Fois, Ettore S., Penman, James I., Madden, Paul A. |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; 4/15/1993, Vol. 98 Issue 8, p6352, 9p |
| Abstrakt: |
An approach, based upon the Car–Parrinello method, for finding the electronic ground state for a self-interaction corrected density functional theory is described. The influence of the self-interaction correction for the ground-state properties and for predicted equilibrium molecular structures is illustrated with reference to calculations on small clusters of sodium. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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