my question is that according to the paper there is no gradient correction on correlation (pbc) in the rVV10 functional, while based on the functional.f90 module file the ‘pbc' is included in the rVV10 .
Yours, Sam Azadi ————— Imperial College London On 17 Oct 2017, at 14:17, Jess Wellendorff <[email protected]<mailto:[email protected]>> wrote: sla: Slater LDA exchange pw: PerdewWang LDA correlation rpw86: rPW86 exchange pbc: PBE correlation vv10: VV10 nonlocal correlation so GGA correlation is included by "pbc". Cheers, Jess Wellendorff On 10/17/2017 03:11 PM, Azadi, Sam wrote: Dear QE community, According to page two last paragraph of second column of: R. Sabatini, T. Gorni, and S. de Gironcoli, Phys. Rev. B 87, 041108(R) (2013). the full vdW-rVV10 XC functional is defined as: whereas according to line 128 Modules/funct.f90 of QE6.1 : "rvv10" = "sla+pw+rw86+pbc+vv10" = rVV10 is there any gradient correction on correlation (pbc) in vdW-rVV10? Thanks, Sam Azadi ----- Imperial College London _______________________________________________ Pw_forum mailing list [email protected]<mailto:[email protected]> http://pwscf.org/mailman/listinfo/pw_forum -- Jess Wellendorff Senior Applications Engineer Synopsys QuantumWise Copenhagen, Denmark Tel: +45 69901888 Email: [email protected]<mailto:[email protected]> Skype: jesswellendorff LinkedIn: www.linkedin.com/in/jess-wellendorff-4ba3867<http://www.linkedin.com/in/jess-wellendorff-4ba3867> -- _______________________________________________ Pw_forum mailing list [email protected]<mailto:[email protected]> http://pwscf.org/mailman/listinfo/pw_forum
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
