Many exchange-correlation functionals are available (see the list in the description of ixc),
through two different implementations : one is the native ABINIT implementation,
the other is the ETSF library of XC functionals (LibXC is a plug-in to ABINIT).
In the native ABINIT set,
most of the important local approximations (LDA) are
available, including the Perdew-Zunger one. Two different local spin density
(LSD) are available, including the Perdew Wang 92, and one due to M. Teter.
The Perdew-Burke-Ernzerhof, the revPBE, the RPBE
and the HCTH GGAs (spin unpolarized as well as polarized)
are also available.
In the LibXC 2.0 library, as interfaced with ABINIT,
there are 24 functional forms of the 3D LDA type, and over 80 functional forms of the GGA type.
They can be used with norm-conserving pseudopotentials as well as PAW atomic data.
Also, some metaGGA can be used with ABINIT (norm-conserving case only).
For response-function type calculations, the native ABINIT LDA and GGA kernels
can be used as well as the LibXC ones.
When useexexch=1, the hybrid functional PBE0 is used in PAW,
inside PAW spheres only, and only for correlated orbitals given by lexexch.
To change the ratio of exact exchange, see also exchmix.
The implementation of local exact exchange in ABINIT is provided in [Jollet2009].
See useful input variables exchmix, lexexch and useexexch.
Basic input variables:
... ixc [Index of eXchange-Correlation functional]
Useful input variables:
... exchmix [EXCHange MIXing]
... lexexch [value of angular momentum L for EXact EXCHange]
... useexexch [USE of EXact EXCHange]
Relevant internal variables:
... %xclevel [eXchange Correlation functional LEVEL]
Input variables for experts:
... densty [initial DENSity for each TYpe of atom]
... intxc [INTerpolation for eXchange-Correlation]
... optnlxccc [OPTion for the calculation of Non-Linear eXchange-Correlation Core Correction]
... usekden [USE Kinetic energy DENsity]
... xc_denpos [eXchange-Correlation - DENsity POSitivity value]
... xc_tb09_c [Value of the c parameter in the eXchange-Correlation TB09 functional]
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tests/v1/Input: t10.in t11.in t12.in t13.in t14.in t15.in t16.in t17.in t18.in t19.in t20.in t21.in t22.in t23.in t24.in t25.in t28.in t29.in t30.in
tests/v5/Input: t18.in
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