most citedAb initio molecular dynamics using density based energy functionals: application to ground state geometries of some small clusters

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cond-mat1995★ 42 cited

Ab initio molecular dynamics using density based energy functionals: application to ground state geometries of some small clusters

Dinesh Nehete, Vaishali Shah, D. G. Kanhere

The ground state geometries of some small clusters have been obtained via ab initio molecular dynamical simulations by employing density based energy functionals. The approximate k…