:orphan:
 

Density-functionals available in DIRAC using the :ref:`HAMILTONIAN_.DFT` keyword
================================================================================

Below is a list of density functionals available with the keyword :ref:`HAMILTONIAN_.DFT` in DIRAC:

*Exchange functionals*
-----------------------

-  LDA exchange  :cite:`Dirac1930`
-  Becke 1988 :cite:`Becke1988`
-  The correction term to LDA proposed by Becke :cite:`Becke1988`
-  Perdew--Wang 1986 :cite:`Perdew1986`

*Correlation functionals*
--------------------------

-  The Vosko--Wilk--Nusair LDA correlation functional (VWN5) :cite:`Vosko1980`
-  The Lee--Yang--Parr functional  :cite:`Lee1988`
-  Perdew 1986 :cite:`Perdew1986`

*Predefined combinations*
--------------------------

LDA functionals
~~~~~~~~~~~~~~~
The explicit definitions in terms of GGAKEY is also given.

LDA
   GGAKEY Slater=1.0 VWN5=1.0
SVWN5
   GGAKEY Slater=1.0 VWN5=1.0
SVWN3
   GGAKEY Slater=1.0 VWN3=1.0
Xalpha
   ...

GGA functionals
~~~~~~~~~~~~~~~
The explicit definitions in terms of GGAKEY is also given.

BLYP
   GGAKEY Slater=1.0 Becke=1.0 LYP=1.0
PBE
   GGAKEY PBEx=1.0 PBEc=1.0
RPBE
   GGAKEY RPBEX=1.0 PBEC=1.0
BP86
   GGAKEY Slater=1.0 Becke=1.0 P86c=1.0 PZ81=1.0
BPW91
   GGAKEY Slater=1.0 Becke=1.0 PW91c=1.0
PP86
   GGAKEY PW86x=1.0 P86c=1.0
KT1
   GGAKEY Slater=1.0 VWN5=1.0 KT=-0.006
KT2
   GGAKEY Slater=1.07173 VWN5=0.576727 KT=-0.006
KT3
   GGAKEY Slater=1.092 OPTX=-0.925452 LYP=0.864409 KT=-0.004
OLYP
   GGAKEY Slater=1.05151 OPTX=-1.43169 LYP=1.0

Hybrid functionals
~~~~~~~~~~~~~~~~~~
The explicit definitions in terms of GGAKEY is also given.

B3LYP
   GGAKEY Slater=0.8 Becke=0.72 HF=0.2 VWN5=0.19 LYP=0.81
B3LYP-G
   GGAKEY Slater=0.8 Becke=0.72 HF=0.2 VWN3=0.19 LYP=0.81
B3P86
   GGAKEY Slater=0.8 Becke=0.72 VWN5=0.19 P86c=0.81 
B3P86-G
   GGAKEY Slater=0.8 Becke=0.72 VWN3=0.19 P86c=0.81 
PBE0
   GGAKEY PBEx=0.75 PBEC=1.0 HF=0.25 HF
PBE38
   GGAKEY PBEx=0.625 PBEx HF=0.375 PBEC=1.0

Long-range corrected functionals
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
The explicit definitions in terms of CAM is also given.

CAMB3LYP
   CAM p:alpha=0.19 p:beta=0.46 p:mu=0.33 x:slater=1 x:becke=1 c:lyp=0.81 c:vwn5=0.19