LTBOUNDLIBXC: Difference between revisions

Revision as of 17:26, 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 $\tau_{\sigma}$ ( $\tau_{\sigma}^{\textrm{W}}<\tau_{\sigma}$ ) is enforced before $\tau_{\sigma}$ is used in a meta-GGA functional from Libxc.

The Kohn-Sham kinetic-energy density $\tau_{\sigma}$ should in principle be larger than the von Weizsäcker kinetic-energy density $\tau_{\sigma}^{\textrm{W}}=\left\vert\nabla\rho_{\sigma}\right\vert^{2}/\left(8\rho_{\sigma}\right)$ . 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., $\tau_{\sigma}=\max(\tau_{\sigma},\tau_{\sigma}^{\mathrm{W}})$ is applied before $\tau_{\sigma}$ is used in a meta-GGA functional from Libxc.

Related Tags and Sections

LIBXC1, METAGGA

Examples that use this tag

@@ Line 4: / Line 4: @@
 ----
-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\nabla\rho_{\sigma}\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.
+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\vert\nabla\rho_{\sigma}\right\vert^{2}/\left(8\rho_{\sigma}\right)</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 ==