TY - JOUR
T1 - Orbital-Free Density Functional Theory for Molecular Structure Calculations
JO - Numerical Mathematics: Theory, Methods and Applications
VL - 1
SP - 1
EP - 28
PY - 2008
DA - 2008/01
SN - 1
DO - http://doi.org/
UR - https://global-sci.org/intro/article_detail/nmtma/6039.html
KW - Density functional theory, molecular structure, numerical discretization, orbital-free.
AB - <p style="text-align: justify;">We give here an overview of the orbital-free density functional
theory that is used for modeling atoms and molecules. We review
typical approximations to the kinetic energy, exchange-correlation
corrections to the kinetic and Hartree energies, and constructions
of the pseudopotentials. We discuss numerical discretizations for
the orbital-free methods and include several numerical results for
illustrations.</p>