Ab initio SCF molecular dynamics: Exploring the potential energy surface of small silicon clusters

S. A. Maluendes, Michel Dupuis

Research output: Contribution to journalArticle

30 Citations (Scopus)

Abstract

A few classical nuclear trajectories at finite temperature have been calculated from ab initio SCF energy gradients. They have been used as an alternative means to search for local minimum energy structures on the Born–Oppenheimer surfaces for some elemental silicon clusters. The approach is found to be beneficial in yielding different structures of silicon clusters. In other cases, the trajectories stay trapped in only one region of the phase space.

Original languageEnglish
Pages (from-to)1327-1338
Number of pages12
JournalInternational Journal of Quantum Chemistry
Volume42
Issue number5
DOIs
Publication statusPublished - 1992

Fingerprint

Potential energy surfaces
Silicon
self consistent fields
Molecular dynamics
potential energy
Trajectories
trajectories
molecular dynamics
silicon
guy wires
gradients
energy
Temperature
temperature

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

Ab initio SCF molecular dynamics : Exploring the potential energy surface of small silicon clusters. / Maluendes, S. A.; Dupuis, Michel.

In: International Journal of Quantum Chemistry, Vol. 42, No. 5, 1992, p. 1327-1338.

Research output: Contribution to journalArticle

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