- #1
Dario56
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- TL;DR Summary
- 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?
$$ V[n] = \int V(r)n(r)d^3r $$
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?