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December 15, 1975Physical review. B, Solid state178 citationsOpen Access

Self-consistent pseudopotential method for localized configurations: Molecules

MCMarvin L. CohenMSMichael SchlüterJCJames R. Chelikowsky

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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 Si₂ molecule. The Si₂ energy levels and charge densities are calculated with reasonable accuracy using a plane-wave basis sct.

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Cohen et al. (1975) studied this question.

synapsesocial.com/papers/6a154e37b03a896dfa82080dhttps://doi.org/10.1103/physrevb.12.5575
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