PARAM1: Difference between revisions
No edit summary |
No edit summary |
||
| Line 2: | Line 2: | ||
Description: The {{TAG|PARAM1}} tag determines the value corresponding to different parameters depending on the {{TAG|GGA}} functional that is chosen: | Description: The {{TAG|PARAM1}} tag determines the value corresponding to different parameters depending on the {{TAG|GGA}} functional that is chosen: | ||
*<math>\mu</math> in the | *<math>\mu</math> in the optB86b{{cite|klimes:prb:2011}}, B86R{{cite|hamada:prb:2014}}, and DF3-opt2{{cite|chakraborty:jctc:2020}} GGA exchange functionals, which have the same analytical form and correspond to {{TAG|GGA}}=MK. {{TAG|PARAM1}} should in principle be set to 0.1234 for the nonlocal optB86b-vdW functional{{cite|klimes:prb:2011}} or to <math>10/81\approx0.1234568</math> for the rev-vdW-DF2{{cite|hamada:prb:2014}} and vdW-DF3-opt2{{cite|chakraborty:jctc:2020}} functionals. | ||
*<math>\beta</math> in the | *<math>\beta</math> in the optB88{{cite|klimes:jpcm:2010}} or <math>\mu/\kappa</math> in the DF3-opt1{{cite|chakraborty:jctc:2020}} GGA functionals, which have the same analytical form and correspond to {{TAG|GGA}}=BO. {{TAG|PARAM1}} should in principle be set to 0.1833333333 for the nonlocal optB88-vdW functional{{cite|klimes:jpcm:2010}} or to <math>(10/81)/1.1\approx0.1122334456</math> for the vdW-DF3-opt1{{cite|chakraborty:jctc:2020}} functional. | ||
---- | ---- | ||
Revision as of 12:46, 30 January 2024
PARAM1 = [real]
Default: PARAM1 = 0.1234
Description: The PARAM1 tag determines the value corresponding to different parameters depending on the GGA functional that is chosen:
- in the optB86b[1], B86R[2], and DF3-opt2[3] GGA exchange functionals, which have the same analytical form and correspond to GGA=MK. PARAM1 should in principle be set to 0.1234 for the nonlocal optB86b-vdW functional[1] or to for the rev-vdW-DF2[2] and vdW-DF3-opt2[3] functionals.
- in the optB88[4] or in the DF3-opt1[3] GGA functionals, which have the same analytical form and correspond to GGA=BO. PARAM1 should in principle be set to 0.1833333333 for the nonlocal optB88-vdW functional[4] or to for the vdW-DF3-opt1[3] functional.
Related tags and articles
PARAM2, GGA, Nonlocal vdW-DF functionals
- ↑ a b J. Klimeš, D. R. Bowler, and A. Michaelides, Phys. Rev. B 83, 195131 (2011).
- ↑ a b I. Hamada, Phys. Rev. B 89, 121103(R) (2014).
- ↑ a b c d D. Chakraborty, K. Berland, and T. Thonhauser, Next-Generation Nonlocal van der Waals Density Functional, J. Chem. Theory Comput. 16, 5893 (2020).
- ↑ a b J. Klimeš, D. R. Bowler, and A. Michaelides, J. Phys.: Condens. Matter 22, 022201 (2010).