LTBOUNDLIBXC: Difference between revisions
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The Kohn-Sham kinetic-energy density <math>\tau_{\sigma}</math> should in principle be larger than the von Weizsäcker kinetic-energy density <math>\tau_{\sigma}^{\textrm{W}}</math>. However, for numerical reasons this may not always be the case and can potentially lead to problems depending on the meta-GGA. When {{TAG|TBOUNDLIBXC}}=.TRUE., <math>\tau_{\sigma}=\max(\tau_{\sigma},\tau_{\sigma}^{\mathrm{W}})</math> is applied before <math>\tau_{\sigma}</math> is used in a meta-GGA functional from Libxc. | The Kohn-Sham kinetic-energy density <math>\tau_{\sigma}</math> should in principle be larger than the von Weizsäcker kinetic-energy density <math>\tau_{\sigma}^{\textrm{W}}=\left(1/8\right)\left\vert\right\vert/\rho_{\sigma}</math>. However, for numerical reasons this may not always be the case and can potentially lead to problems depending on the meta-GGA. When {{TAG|TBOUNDLIBXC}}=.TRUE., <math>\tau_{\sigma}=\max(\tau_{\sigma},\tau_{\sigma}^{\mathrm{W}})</math> is applied before <math>\tau_{\sigma}</math> is used in a meta-GGA functional from Libxc. | ||
== Related Tags and Sections == | == Related Tags and Sections == | ||
Revision as of 17:25, 12 January 2022
TBOUNDLIBXC = .TRUE. | .FALSE.
Default: TBOUNDLIBXC = .FALSE.
Description: TBOUNDLIBXC specifies whether or not the lower bound for the Kohn-Sham kinetic-energy density () is enforced before is used in a meta-GGA functional from Libxc.
The Kohn-Sham kinetic-energy density should in principle be larger than the von Weizsäcker kinetic-energy density . However, for numerical reasons this may not always be the case and can potentially lead to problems depending on the meta-GGA. When TBOUNDLIBXC=.TRUE., is applied before is used in a meta-GGA functional from Libxc.