BPARAM

BPARAM = [real]
Default: BPARAM = 6.3

Description: The tag BPARAM specifies the value of the parameter $b$ 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 $^2$ SCAN+rVV10 ^[4] functionals, respectively.

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: r $^2$ SCAN+rVV⁢10, Phys. Rev. B 106, 075422 (2022).

[sabatini:prb:2013-1] R. Sabatini, T. Gorni, and S. de Gironcoli, Phys. Rev. B 87, 041108(R) (2013).

[peng:prx:2016-2] H. Peng, Z.-H. Yang, J. P. Perdew, and J. Sun, Phys. Rev. X 6, 041005 (2016).

[peng:prb:2017-3] 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).

[ning:prb:2022-4] 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: r $^2$ SCAN+rVV⁢10, Phys. Rev. B 106, 075422 (2022).

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Related tags and articles

References