@Article{CiCP-2-2,
author = {},
title = {An Efficient Real Space Method for Orbital-Free Density-Functional Theory},
journal = {Communications in Computational Physics},
year = {2007},
volume = {2},
number = {2},
pages = {334--357},
abstract = {<p style="text-align: justify;">We consider the Thomas-Fermi-von Weizsacker energy functional, with the
Wang-Teter correction, and present an efficient real space method for Orbital-Free Density Functional Theory. It is proved that the energy minimizer satisfies a second order
quasilinear elliptic equation, even at the points where the electron density vanishes.
This information is used to construct an efficient energy minimization method for
the resulting constrained problem, based on the truncated Newton method for unconstrained optimization. The Wang-Teter kernel is analyzed, and its behavior in real
space at short and far distances is determined. A second order accurate discretization
of the energy is obtained using finite differences. The efficiency and accuracy of the
method is illustrated with numerical simulations in an Aluminium FCC lattice.</p>},
issn = {1991-7120},
doi = {https://doi.org/2007-CiCP-7909},
url = {https://global-sci.com/article/81320/an-efficient-real-space-method-for-orbital-free-density-functional-theory}
}