4 research outputs found
Ab initio molecular dynamics using density based energy functionals: application to ground state geometries of some small clusters
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 along with the Weizsacker correction
and a combination . It is shown that the functional
involving gives superior charge densities and bondlengths over the
standard functional. Apart from dimers and trimers of Na, Mg, Al, Li, Si,
equilibrium geometries for and clusters have also
been reported. For all the clusters investigated, the method yields the ground
state geometries with the correct symmetries with bondlengths within 5\% when
compared with the corresponding results obtained via full orbital based
Kohn-Sham method. The method is fast and a promising one to study the ground
state geometries of large clusters.Comment: 15 pages, 3 PS figure
Ab initio molecular dynamics via density based energy functionals
The use of energy functionals based on density as the basic variable is advocated for ab initio molecular dynamics. It is demonstrated that the constraint of positivity of density can be incorporated easily by using square root density for minimization of the energy functional. An ad hoc prescription for including nonlocal pseudopotentials for plane wave based calculations is proposed and is shown to yield improved results. Applications are reported for equilibrium geometries of small finite systems, viz. dimers and trimers of simple metal atoms like Na and Mg, which represent a rather stringent test for approximate kinetic energy functionals involved in such calculations. PACS Numbers: 71.10, 31.20G, 02.70N, 36.40 1 I