Self-consistent pseudopotential method for localized configurations: Molecules
- 15 December 1975
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 12 (12) , 5575-5579
- https://doi.org/10.1103/physrevb.12.5575
Abstract
A method is proposed using pseudopotentials in a self-consistent manner to describe localized configurations such as molecules, surfaces, impurities, vacancies, finite chains of atoms, adsorbates, and solid interfaces. Specific application is made to the molecule. The energy levels and charge densities are calculated with reasonable accuracy using a plane-wave basis sct.
Keywords
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