I Potential Energy of an Electron-Nuclei Interaction in DFT

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In density functional theory (DFT), the electron density plays a crucial role in calculating the electron-nuclei potential energy as a functional of this density. The potential energy is expressed through the equation V[n] = ∫ V(r)n(r)d^3r, where V(r) represents the potential due to the nuclei and n(r) is the electron density at position r. The integration of the product V(r)n(r) over all space allows for the determination of the total potential energy based on the distribution of electron density. The relationship is grounded in the physical principles governing interactions between charged particles, specifically in how the electron cloud interacts with the nuclei. Understanding the derivation of this equation is essential for applying DFT effectively in quantum mechanical calculations.
Dario56
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Potential Energy of Electron - Nuclei Interaction as a Functional of Electron Density
In density functional theory (DFT), electron density is a central quantity. Because of this, we want to calculate electron - nuclei potential energy as functional on electron density. If we know how potential energy varies across space, we can calculate this functional with plugging particular electron density into following equation:
$$ V[n] = \int V(r)n(r)d^3r $$
I am not sure where does this equation come from - it's derivation. Why does multiple ##V(r)n(r)## integrated over all space define this functional?
 
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Dario56 said:
Summary:: Potential Energy of Electron - Nuclei Interaction as a Functional of Electron Density

Why does multiple V(r)n(r) integrated over all space define this functional?
V(r)=-\frac{1}{4\pi\epsilon_0}\frac{Ze^2}{r}
and n(r) is density of electron cloud at r.
\int n(\mathbf{r}) d^3\mathbf{r} = Z
for neutral atom.
 
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