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Functional derivative
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====von Weizsäcker kinetic energy functional==== In 1935 [[Carl Friedrich von Weizsacker|von Weizsäcker]] proposed to add a gradient correction to the Thomas-Fermi kinetic energy functional to make it better suit a molecular electron cloud: <math display="block">T_\mathrm{W}[\rho] = \frac{1}{8} \int \frac{\nabla\rho(\mathbf{r}) \cdot \nabla\rho(\mathbf{r})}{ \rho(\mathbf{r}) } d\mathbf{r} = \int t_\mathrm{W}(\mathbf{r}) \ d\mathbf{r} \, ,</math> where <math display="block"> t_\mathrm{W} \equiv \frac{1}{8} \frac{\nabla\rho \cdot \nabla\rho}{ \rho } \qquad \text{and} \ \ \rho = \rho(\boldsymbol{r}) \ . </math> Using a previously derived [[#Formula|formula]] for the functional derivative, <math display="block">\begin{align} \frac{\delta T_\mathrm{W}}{\delta \rho} & = \frac{\partial t_\mathrm{W}}{\partial \rho} - \nabla\cdot\frac{\partial t_\mathrm{W}}{\partial \nabla \rho} \\ & = -\frac{1}{8}\frac{\nabla\rho \cdot \nabla\rho}{\rho^2} - \left ( \frac {1}{4} \frac {\nabla^2\rho} {\rho} - \frac {1}{4} \frac {\nabla\rho \cdot \nabla\rho} {\rho^2} \right ) \qquad \text{where} \ \ \nabla^2 = \nabla \cdot \nabla \ , \end{align}</math> and the result is,<ref name=ParrYangP247A.9>{{harvp|Parr|Yang|1989|loc= p. 247, Eq. A.9}}.</ref> <math display="block"> \frac{\delta T_\mathrm{W}}{\delta \rho} = \ \ \, \frac{1}{8}\frac{\nabla\rho \cdot \nabla\rho}{\rho^2} - \frac{1}{4}\frac{\nabla^2\rho}{\rho} \ . </math>
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