Ground-state properties of Ag2: A local-density pseudopotential approach

José Luís Martins and Wanda Andreoni
Phys. Rev. A 28, 3637 – Published 1 December 1983
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Abstract

The local-density approximation of the density-functional theory is applied to calculate the ground-state properties of Ag2, within the framework of the pseudopotential method. The calculated values of the bond length and the harmonic vibrational frequency are in good agreement with experiment. The bonding properties are found to be influenced by the d-electron states in a significant way. The results are compared with those of configuration-interaction calculations.

  • Received 8 August 1983

DOI:https://doi.org/10.1103/PhysRevA.28.3637

©1983 American Physical Society

Authors & Affiliations

José Luís Martins and Wanda Andreoni

  • Institut de Physique Expérimentale, Ecole Polytechnique Fédérale de Lausanne, PHB-Ecublens, CH-1015 Lausanne, Switzerland

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Issue

Vol. 28, Iss. 6 — December 1983

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