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Xavier Andrade edited XC Functionals.tex
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\section{Development of exchange and correlation functionals}
Micael, %Micael, Miguel, Xavier
The central quantity of the
Kohn-Sham KS scheme of DFT is the exchange
and correlation (xc) energy $E_{\rm xc}[n]$ that describes all
non-trivial many-body effects. Clearly, the exact form of this
quantity is unknown and it must be approximated in any practical
...
christened the Jacob's ladder of density functional approximations for
the xc energy. Every rung adds a dependency on another quantity,
thereby increasing the precision of the functional but also increasing
the numerical complexity and the computational
time. cost.
The first three rungs of this ladder are respectively: (i)~the
local-density approximation (LDA), where the functional has a local
dependence on the density
only \(n(\vec r\); only; (ii)~the
generalized-gradient approximation (GGA), that includes also a local
dependence on the gradient of the density \(\nabla n(\vec r)\); and
(iii)~the meta-GGA, that adds a local dependence on the Laplacian of
the density
\(\nabla^2 n(\vec r)\) and on the kinetic energy
density
\(\tau(\vec r)\); density; In the forth rung we have functionals that depend on
the occupied Kohn-Sham orbitals, such as the exact-exchange or hybrid
functionals. Finally, the fith rung adds a dependence on the virtual
Kohn-Shame orbitals.
Support for the first three rungs and for the local part of the hybrid
functionals in Octopus is provided throught the Libxc
library\cite{Marques_2012}. 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 the xc functional was completely independent
of the main structure of 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 increasing steadily