List of hybrid functionals: Difference between revisions
No edit summary |
No edit summary |
||
| Line 34: | Line 34: | ||
{{TAG|LHFCALC}} = .TRUE. | {{TAG|LHFCALC}} = .TRUE. | ||
{{TAG|LMODELHF}} = .TRUE. | {{TAG|LMODELHF}} = .TRUE. | ||
{{TAG|AEXX}} = <math>\ | {{TAG|AEXX}} = <math>\varepsilon_{\infty}^{-1}</math> | ||
{{TAG|BEXX}} = 0.25 | {{TAG|BEXX}} = 0.25 | ||
{{TAG|HFSCREEN}} = <math>\mu</math> | {{TAG|HFSCREEN}} = <math>\mu</math> | ||
{{TAG|GGA}} = PE | {{TAG|GGA}} = PE | ||
:where <math>\ | :where <math>\varepsilon_{\infty}^{-1}</math> is the inverse dielectric constant and <math>\mu</math> is the range-separation parameter. See a detailed description of the DDH functionals in the documentation for the {{TAG|LMODELHF}} tag as well as [[Hybrid_functionals:_formalism#HF_exchange_at_short_range_and_long_range_%28error-function_screening%29_with_different_mixings|here]]. | ||
</span> | </span> | ||
| Line 46: | Line 46: | ||
{{TAG|LHFCALC}} = .TRUE. | {{TAG|LHFCALC}} = .TRUE. | ||
{{TAG|LMODELHF}} = .TRUE. | {{TAG|LMODELHF}} = .TRUE. | ||
{{TAG|AEXX}} = <math>\ | {{TAG|AEXX}} = <math>\varepsilon_{\infty}^{-1}</math> | ||
{{TAG|HFSCREEN}} = <math>\mu</math> | {{TAG|HFSCREEN}} = <math>\mu</math> | ||
{{TAG|GGA}} = PE | {{TAG|GGA}} = PE | ||
:with the default value {{TAG|BEXX}}=1 and where <math>\ | :with the default value {{TAG|BEXX}}=1 and where <math>\varepsilon_{\infty}^{-1}</math> is the inverse dielectric constant and <math>\mu</math> is the range-separation parameter. See a detailed description of the DDH functionals in the documentation for the {{TAG|LMODELHF}} tag as well as [[Hybrid_functionals:_formalism#HF_exchange_at_short_range_and_long_range_%28error-function_screening%29_with_different_mixings|here]]. | ||
</span> | </span> | ||
Latest revision as of 11:25, 9 February 2026
A certain number of 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
- HSE06[2]
LHFCALC = .TRUE. GGA = PE HFSCREEN = 0.2
LHFCALC = .TRUE. GGA = PE HFSCREEN = 0.3
- HSEsol[6]
LHFCALC = .TRUE. GGA = PS HFSCREEN = 0.2
- Dielectric-dependent hybrid (DDH) RS-DDH[7]
LHFCALC = .TRUE. LMODELHF = .TRUE. AEXX = [math]\displaystyle{ \varepsilon_{\infty}^{-1} }[/math] BEXX = 0.25 HFSCREEN = [math]\displaystyle{ \mu }[/math] GGA = PE
- where [math]\displaystyle{ \varepsilon_{\infty}^{-1} }[/math] is the inverse dielectric constant and [math]\displaystyle{ \mu }[/math] is the range-separation parameter. See a detailed description of the DDH functionals in the documentation for the LMODELHF tag as well as here.
LHFCALC = .TRUE. LMODELHF = .TRUE. AEXX = [math]\displaystyle{ \varepsilon_{\infty}^{-1} }[/math] HFSCREEN = [math]\displaystyle{ \mu }[/math] GGA = PE
- with the default value BEXX=1 and where [math]\displaystyle{ \varepsilon_{\infty}^{-1} }[/math] is the inverse dielectric constant and [math]\displaystyle{ \mu }[/math] is the range-separation parameter. See a detailed description of the DDH functionals in the documentation for the LMODELHF tag as well as here.
- RSHXLDA[10]
LHFCALC = .TRUE. LRHFCALC = .TRUE. GGA = CA (or PZ) HFSCREEN = 0.75 # Optimal value for solids ALDAC = 1.0 # Necessary since correlation is by default not included when AEXX=1
- with the default value AEXX=1.
- RSHXPBE[11]
LHFCALC = .TRUE. LRHFCALC = .TRUE. GGA = PE HFSCREEN = 0.91 # Optimal value for the enthalpies of formation of molecules ALDAC = 1.0 # Necessary since correlation is by default not included when AEXX=1 AGGAC = 1.0 # Necessary since correlation is by default not included when AEXX=1
- with the default values AEXX=1.
- sX-LDA[12]
LHFCALC = .TRUE. LTHOMAS = .TRUE. GGA = CA (or PZ) HFSCREEN = [math]\displaystyle{ k_{\rm TF} }[/math] ALDAC = 1.0 # Necessary since correlation is by default not included when AEXX=1 AGGAC = 1.0 # Necessary since correlation is by default not included when AEXX=1
- with the default value AEXX=1 and where [math]\displaystyle{ k_{\rm TF} }[/math] is the Thomas-Fermi screening. More details can be found at LTHOMAS as well as here.
Unscreened hybrid functionals
LHFCALC = .TRUE. GGA = PE
- B3LYP[16] 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
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
- Hartree-Fock (no correlation)
LHFCALC = .TRUE. AEXX = 1
| Mind: Note the default values when LHFCALC=.TRUE.: |
Related tags and articles
GGA, METAGGA, LIBXC1, LIBXC2, AEXX, BEXX, ALDAX, ALDAC, AGGAX, AGGAC, AMGGAX, AMGGAC, LHFCALC, HFSCREEN, LMODELHF, LTHOMAS, LRHFCALC, Hybrid functionals: formalism
References
- ↑ https://libxc.gitlab.io/functionals/
- ↑ A. V. Krukau , O. A. Vydrov, A. F. Izmaylov, and G. E. Scuseria, J. Chem. Phys. 125, 224106 (2006).
- ↑ J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003).
- ↑ J. Heyd and G. E. Scuseria, J. Chem. Phys. 121, 1187 (2004).
- ↑ J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 124, 219906 (2006).
- ↑ L. Schimka, J. Harl, and G. Kresse, J. Chem. Phys. 134, 024116 (2011).
- ↑ J. H. Skone, M. Govoni, and G. Galli, Nonempirical range-separated hybrid functionals for solids and molecules, Phys. Rev. B 93, 235106 (2016).
- ↑ W. Chen, G. Miceli, G.M. Rignanese, and A. Pasquarello, Nonempirical dielectric-dependent hybrid functional with range separation for semiconductors and insulators, Phys. Rev. Mater. 2, 073803 (2018).
- ↑ Z.H. Cui, Y.C. Wang, M.Y. Zhang, X. Xu, and H. Jiang, Doubly Screened Hybrid Functional: An Accurate First-Principles Approach for Both Narrow- and Wide-Gap Semiconductors J. Phys. Chem. Lett., 9, 2338-2345 (2018).
- ↑ I. C. Gerber, J. G. Ángyán, M. Marsman, and G. Kresse, Range separated hybrid density functional with long-range Hartree-Fock exchange applied to solids, J. Chem. Phys. 127, 054101 (2007).
- ↑ I. C. Gerber and J. G. Ángyán, Hybrid functional with separated range, Chem. Phys. Lett. 415, 100 (2005).
- ↑ D. M. Bylander and L. Kleinman, Phys. Rev. B 41, 7868 (1990).
- ↑ J. P. Perdew, M. Ernzerhof, and K. Burke, J. Chem. Phys. 105, 9982 (1996).
- ↑ M. Ernzerhof and G. E. Scuseria, J. Chem. Phys. 110, 5029 (1999).
- ↑ C. Adamo and V. Barone, Phys. Rev. Lett., 110, 6158 (1999).
- ↑ P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994).
- ↑ A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
- ↑ D. I. Bilc, R. Orlando, R. Shaltaf, G.-M. Rignanese, J. Iniguez, and P. Ghosez, Phys. Rev. B 77, 165107 (2008).