TY - JOUR
T1 - Preconditioners and Electron Density Optimization in Orbital-Free Density Functional Theory
JO - Communications in Computational Physics
VL - 1
SP - 135
EP - 161
PY - 2012
DA - 2012/12
SN - 12
DO - http://doi.org/10.4208/cicp.190111.090911a
UR - https://global-sci.org/intro/article_detail/cicp/7287.html
KW - 
AB - <p style="text-align: justify;">Orbital-free density functional theory (OFDFT) is a quantum mechanical
method in which the energy of a material depends only on the electron density and
ionic positions. We examine some popular algorithms for optimizing the electron
density distribution in OFDFT, explaining their suitability, benchmarking their performance, and suggesting some improvements. We start by describing the constrained
optimization problem that encompasses electron density optimization. Next, we discuss the line search (including Wolfe conditions) and the nonlinear conjugate gradient
and truncated Newton algorithms, as implemented in our open source OFDFT code.
We finally focus on preconditioners derived from OFDFT energy functionals. Newly-derived preconditioners are successful for simulation cells of all sizes without regions
of low electron-density and for small simulation cells with such regions.</p>