deletions | additions
diff --git a/XC Functionals.tex b/XC Functionals.tex
index 040f65f..8b23015 100644
--- a/XC Functionals.tex
+++ b/XC Functionals.tex
...
families, which have names such as generalized-gradient approximations
(GGAs), meta-GGAs, hybrid functionals, etc. In 2001, John Perdew came
up with a beautiful idea on how to illustrate these families and their
relationship~\cite{perdew:1}. He ordered
them the families as rungs in a
ladder that leads to the heaven of ``chemical accuracy'', and that he
christened the Jacob's ladder of density functional approximations for
the xc energy. Every rung adds a dependency on another quantity,
...
functionals in Octopus is provided through the Libxc
library~\cite{Marques_2012}. Libxc started as a spin-off project during
the initial development of Octopus. At that point it became clear that
the task of
evaluation of evaluating the xc functional was completely independent
of the main structure of
the code, and could therefore be transformed into
a stand-alone library. Over the years, Libxc became more and more independent of
Octopus, and is now used in a variety of DFT codes. There are
currently more than 150 xc functionals
currently implemented in Libxc
that are available in Octopus, a number that
is has been increasing steadily
over the years. All of the standard functionals are included and many
of the less common ones. There is also support for LDAs and GGAs of
systems of reduced dimensionality (1D and 2D), which allow for direct
...
functionals. For example, the method described in section
\ref{sec:mbse} can be used in a straightforward way to obtain reference
data against which to benchmark the performance of a given xc
functional. functional, for example a one-dimensional LDA~\cite{1DLDA}. In that case, both calculations, exact and approximate,
make use of the same real-space grid approach, which makes the
comparison of the results obtained with both straightforward. Despite
the obvious advantage of using exact solutions of the many-body
...
potentials and static polarizabilities of atoms, molecules, and
hydrogen chains.
In this vein, Andrade and Aspuru-Guzik~\cite{Andrade_2011} proposed a method to obtain an asymptotically correct xc potential starting from any approximation. Their method is based on considered the xc potential as an electrostatic potential generated by a fictitious xc charge. In terms of this charge, the asymptotic condition is given as a simple
condition formula that is local in real space
that and can be enforced by a simple procedure. The method, implemented in Octopus, was used to perform test calculations in molecules. Additionally,
the with this correction procedure it is possible to find accurate predictions for
the derivative discontinuity
and hence and, hence, predict the fundamental gap~\cite{Mosquera_2014}.