Potential Energy of an Electron-Nuclei Interaction in DFT

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SUMMARY

The discussion focuses on the calculation of electron-nuclei potential energy in density functional theory (DFT) as a functional of electron density. The potential energy is defined by the equation \( V[n] = \int V(r)n(r)d^3r \), where \( V(r) = -\frac{1}{4\pi\epsilon_0}\frac{Ze^2}{r} \) represents the potential energy due to the nuclei, and \( n(r) \) is the electron density at position \( r \). The integration of \( V(r)n(r) \) over all space yields the total potential energy, with the condition that \( \int n(\mathbf{r}) d^3\mathbf{r} = Z \) for a neutral atom.

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  • Understanding of density functional theory (DFT)
  • Familiarity with potential energy equations in quantum mechanics
  • Knowledge of electron density functions
  • Basic calculus for integration in three dimensions
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  • Study the derivation of the equation \( V[n] = \int V(r)n(r)d^3r \)
  • Explore the implications of electron density in DFT calculations
  • Learn about the role of \( V(r) \) in quantum mechanics
  • Investigate numerical methods for calculating electron density in DFT
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This discussion is beneficial for physicists, chemists, and computational scientists involved in quantum mechanics and density functional theory, particularly those focused on electron-nuclei interactions and potential energy calculations.

Dario56
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TL;DR
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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