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

Nehete, Dinesh ; Shah, Vaishali ; Kanhere, D. G. (1996) Ab initio molecular dynamics using density-based energy functionals: application to ground-state geometries of some small clusters Physical Review B, 53 (4). pp. 2126-2131. ISSN 0163-1829

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Official URL: http://prb.aps.org/abstract/PRB/v53/i4/p2126_1

Related URL: http://dx.doi.org/10.1103/PhysRevB.53.2126

Abstract

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 kinetic-energy functionals that have been employed are the standard Thomas-Fermi (TTF) along with the Weizsacker correction TW and a combination F(Ne)TTF+TW. It is shown that the functional involving F(Ne) gives superior charge densities and bond lengths over the standard functional. Apart from dimers and trimers of Na, Mg, Al, Li, and Si, equilibrium geometries for LinAl, n=1,8 and Al13 clusters have also been reported. For all the clusters investigated, the method yields the ground-state geometries with the correct symmetries with bond lengths within 5% when compared with the corresponding results obtained via the full orbital-based Kohn-Sham method. The method is fast and a promising one to study the ground-state geometries of large clusters.

Item Type:Article
Source:Copyright of this article belongs to American Physical Society.
ID Code:16244
Deposited On:15 Nov 2010 13:59
Last Modified:17 May 2016 01:02

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