First-principles molecular dynamics of liquid cesium and rubidium

Benedito José Costa Cabral and José Luís Martins
Phys. Rev. B 51, 872 – Published 1 January 1995
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Abstract

We simulate several states of liquid cesium and rubidium with first-principles molecular dynamics. The Hellmann-Feynman atomic forces are obtained from a quantum-mechanical calculation of its electronic structure based on the local-density approximation of the density-functional formalism and using the pseudopotential plane-wave method. We compare our results with experimental data and other theoretical predictions for the structure and dynamics of liquid cesium and rubidium. We find a good agreement between our first-principles results, other theoretical predictions, and experiment.

  • Received 8 August 1994

DOI:https://doi.org/10.1103/PhysRevB.51.872

©1995 American Physical Society

Authors & Affiliations

Benedito José Costa Cabral

  • Departamento de Química, Faculdade de Ciências de Lisboa, Rua Ennesto Vasconcelos, Bloco C1, 1000 Lisboa, Portugal
  • Centro de Física da Matéria Condensada, Avenida Professor Gama Pinto 2, 1699 Lisboa, Portugal

José Luís Martins

  • Departamento de Física, Instituto Superior Técnico, Avenida Rovisco Pais, 1000 Lisboa, Portugal
  • Instituto de Engenharia de Sistemas de Computadones, Rua Alves Redol 9, Apartado 13039, 1000 Lisboa, Portugal

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Issue

Vol. 51, Iss. 2 — 1 January 1995

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