BPARAM: Difference between revisions
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Description: The tag {{TAG|BPARAM}} specifies the value of the parameter <math>b</math> in the kernel of the nonlocal rVV10 correlation functional. | Description: The tag {{TAG|BPARAM}} specifies the value of the parameter <math>b</math> in the kernel of the nonlocal rVV10 correlation functional. | ||
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{{TAG|BPARAM}} should be set to 6.3, 15.7, 10, or 11.95 for the rVV10,{{cite|sabatini:prb:2013}} SCAN+rVV10,{{cite|peng:prx:2016}} PBE+rVV10L,{{cite|peng:prb:2017}} and r<math>^2</math>SCAN+rVV10 {{cite|ning:prb:2022}} functionals, respectively. | |||
== Related tags and articles == | == Related tags and articles == | ||
Revision as of 20:27, 14 March 2024
BPARAM = [real]
Default: BPARAM = 6.3
Description: The tag BPARAM specifies the value of the parameter in the kernel of the nonlocal rVV10 correlation functional.
BPARAM should be set to 6.3, 15.7, 10, or 11.95 for the rVV10,[1] SCAN+rVV10,[2] PBE+rVV10L,[3] and rSCAN+rVV10 [4] functionals, respectively.
Related tags and articles
CPARAM, Nonlocal vdW-DF functionals
- ↑ R. Sabatini, T. Gorni, and S. de Gironcoli, Phys. Rev. B 87, 041108(R) (2013).
- ↑ H. Peng, Z.-H. Yang, J. P. Perdew, and J. Sun, Phys. Rev. X 6, 041005 (2016).
- ↑ H. Peng and J. P. Perdew, Rehabilitation of the Perdew-Burke-Ernzerhof generalized gradient approximation for layered materials, Phys. Rev. B 95, 081105(R) (2017).
- ↑ J. Ning, M. Kothakonda, J. W. Furness, A. D. Kaplan, S. Ehlert, J. G. Brandenburg, J. P. Perdew, and J. Sun, Workhorse minimally empirical dispersion-corrected density functional with tests for weakly bound systems: rSCAN+rVV10, Phys. Rev. B 106, 075422 (2022).