CP2K Open Source Molecular Dynamics

User Tools

Site Tools

Trace:
howto:kg

Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Both sides previous revisionPrevious revision
Next revisionBoth sides next revision
howto:kg [2018/12/07 13:21] – mpaulettihowto:kg [2019/05/08 17:26] – mpauletti
Line 16: Line 16:
 $\displaystyle E_{ext}^{HK}[\rho_{tot}] = \sum_{A}E_{ext}^{HK}[\rho_{A}]$. $\displaystyle E_{ext}^{HK}[\rho_{tot}] = \sum_{A}E_{ext}^{HK}[\rho_{A}]$.
  
-Now, calling the classical Coulomb term $E_{hxc}[\rho]$ and defining the non-additive kinetic energy as $T_{nadd}[\rho,{\rho_{A}}] = T_{HK}[\rho]−\sum_{A}T_{HK}[\rho_{A}]$, the obtained equation would be:+Now, calling the classical Coulomb term $E_{hxc}[\rho]$ and defining the non-additive kinetic energy as $T_{nadd}[\rho,{\rho_{A}}] = T_{HK}[\rho]−\sum_{A}T_{HK}[\rho_{A}]$, the obtained equation is:
  
 $\displaystyle E_{tot}[{P_{A}}] =\sum_{A}(T_{S}[P_{A}] + E_{ext}[P_{A}]) + E_{hxc}[\rho] + T_{nadd}[{P_{A}}]$. $\displaystyle E_{tot}[{P_{A}}] =\sum_{A}(T_{S}[P_{A}] + E_{ext}[P_{A}]) + E_{hxc}[\rho] + T_{nadd}[{P_{A}}]$.
howto/kg.txt · Last modified: 2024/01/03 13:20 by oschuett