Ab initio molecular dynamics via density based energy functionals
Condensed Matter
2009-10-22 v1
Abstract
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.
Cite
@article{arxiv.cond-mat/9407040,
title = {Ab initio molecular dynamics via density based energy functionals},
author = {Vaishali Shah and Dinesh Nehete and D. G. Kanhere},
journal= {arXiv preprint arXiv:cond-mat/9407040},
year = {2009}
}
Comments
15 pages, RevTeX 3.0, 3 PS Figures at the end