BPARAM
BPARAM = [real]
Default: BPARAM = 6.3
Description: The tag BPARAM specifies the value of the parameter [math]\displaystyle{ b }[/math] 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 r[math]\displaystyle{ ^2 }[/math]SCAN+rVV10 [4] functionals, respectively.
Related tags and articles
CPARAM, Nonlocal vdW-DF functionals
References
- ↑ 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: r²SCAN+rVV10, Phys. Rev. B 106, 075422 (2022).