List of hybrid functionals: Difference between revisions

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A certain number of hybrid functionals are available in VASP, and furthermore if VASP is [[Makefile.include#Libxc_.28optional.29|compiled]] with the library of exchange-correlation functionals Libxc, then most of the existing hybrid functionals can be used{{cite|libxc_list}}. Examples of {{FILE|INCAR}} files are shown below. Since VASP.6.4.0 it is possible to use hybrid functionals that mix meta-GGA and Hartree-Fock exchange. Note that it is in general recommended to use the PBE {{FILE|POTCAR}} files for hybrid functionals.
A certain number of [[Hybrid functionals: formalism|unscreened and screened hybrid functionals] are available in VASP, and furthermore if VASP is [[Makefile.include#Libxc_.28optional.29|compiled]] with the library of exchange-correlation functionals Libxc, then most of the existing hybrid functionals can be used{{cite|libxc_list}}. Examples of {{FILE|INCAR}} files are shown below. Since VASP.6.4.0 it is possible to use hybrid functionals that mix meta-GGA and Hartree-Fock exchange. Note that it is in general recommended to use the PBE {{FILE|POTCAR}} files for hybrid functionals.


=== Range-separated hybrid functionals ===
=== Range-separated hybrid functionals ===

Revision as of 11:53, 19 October 2023

A certain number of [[Hybrid functionals: formalism|unscreened and screened hybrid functionals] are available in VASP, and furthermore if VASP is compiled with the library of exchange-correlation functionals Libxc, then most of the existing hybrid functionals can be used[1]. Examples of INCAR files are shown below. Since VASP.6.4.0 it is possible to use hybrid functionals that mix meta-GGA and Hartree-Fock exchange. Note that it is in general recommended to use the PBE POTCAR files for hybrid functionals.

Range-separated hybrid functionals

LHFCALC = .TRUE.
GGA = PE
HFSCREEN = 0.2
with the default values AEXX=0.25, AGGAX=1-AEXX=0.75, AGGAC=1.0, and ALDAC=1.0.

LHFCALC = .TRUE.
GGA = PE
HFSCREEN = 0.3
with the default values AEXX=0.25, AGGAX=1-AEXX=0.75, AGGAC=1.0, and ALDAC=1.0.

LHFCALC = .TRUE.
GGA = PS
HFSCREEN = 0.2
with the default values AEXX=0.25, AGGAX=1-AEXX=0.75, AGGAC=1.0, and ALDAC=1.0.

LHFCALC = .TRUE.
LRHFCALC = .TRUE.
GGA = CA (or PZ)
HFSCREEN = 0.75 # Optimal value for solids
with the default values AEXX=1.0, AGGAX=1-AEXX=0.0, AGGAC=1.0, and ALDAC=1.0.

LHFCALC = .TRUE.
LRHFCALC = .TRUE.
GGA = PE
HFSCREEN = 0.91 # Optimal value for the enthalpies of formation of molecules
with the default values AEXX=1.0, AGGAX=1-AEXX=0.0, AGGAC=1.0, and ALDAC=1.0.

Unscreened hybrid functionals

LHFCALC = .TRUE.
GGA = PE
with the default values AEXX=0.25, AGGAX=1-AEXX=0.75, AGGAC=1.0, and ALDAC=1.0.
  • B3LYP[12] with VWN3 (or VWN5) for LDA correlation
LHFCALC = .TRUE. 
GGA     = B3 (or B5)
AEXX    = 0.2
AGGAX   = 0.72 
AGGAC   = 0.81 
ALDAC   = 0.19
with the default value ALDAX=1-AEXX=0.8.
LHFCALC = .TRUE.
GGA = LIBXC
LIBXC1 = HYB_GGA_XC_B3PW91 # or 401
AEXX = 0.2
LHFCALC = .TRUE.
GGA = LIBXC
LIBXC1 = HYB_GGA_XC_B1WC # or 412
AEXX = 0.16
  • SCAN0
LHFCALC = .TRUE.
METAGGA = SCAN
with the default values AEXX=0.25, AMGGAX=1-AEXX=0.75, and AMGGAC=1.0.
  • Hartree-Fock (no correlation)
LHFCALC = .TRUE. 
AEXX    = 1.0
with the default values AGGAX=1-AEXX=0.0, ALDAC=0.0, and AGGAC=0.0.

Related tags and articles

GGA, METAGGA, LIBXC1, LIBXC2, AEXX, ALDAX, ALDAC, AGGAX, AGGAC, AMGGAX, AMGGAC, LHFCALC, HFSCREEN, LRHFCALC, Hybrid functionals: formalism

References