What is the proof for the functional derivative formula in DFT?

Click For Summary
SUMMARY

The discussion centers on the proof of the functional derivative formula in Density Functional Theory (DFT) as presented by Parr and Yang in their book "Density-Functional Theory of Atoms and Molecules." Specifically, the formula in question is Formula (A.33), which relates the partial derivative of a functional F with respect to a parameter λ to the functional derivative of F with respect to the function f(x). The mixed use of partial and functional derivatives raises questions about the rigor of the proof, prompting requests for clarification and detailed explanations.

PREREQUISITES
  • Understanding of functional derivatives in the context of DFT.
  • Familiarity with the notation and concepts of calculus of variations.
  • Knowledge of the relationship between functionals and their derivatives.
  • Basic principles of quantum mechanics as they relate to DFT.
NEXT STEPS
  • Research the calculus of variations and its applications in physics.
  • Study the derivation of functional derivatives in quantum mechanics.
  • Examine the proofs of related formulas in DFT literature.
  • Explore advanced texts on Density Functional Theory for deeper insights.
USEFUL FOR

This discussion is beneficial for physicists, chemists, and researchers in computational materials science who are working with Density Functional Theory and require a deeper understanding of functional derivatives and their proofs.

Derivator
Messages
147
Reaction score
0
Hi,

in their book ''Density-Functional Theory of Atoms and Molecules'' Parr and Yang state in Appendix A, Formula (A.33)

If F ist a functional that depends on a parameter \lambda, that is F[f(x,\lambda)] then:
\frac{\partial F}{\partial \lambda} = \int \frac{\delta F}{\delta f(x)} \frac{\partial f(x)}{\partial \lambda} dx

Does anyone know a rigorous proof? (What bothers me a bit is the mixed appearance of the partial derivative \partial and the functional derivative \delta)
 
Physics news on Phys.org

Similar threads

  • · Replies 4 ·
Replies
4
Views
3K
  • · Replies 16 ·
Replies
16
Views
3K
  • · Replies 9 ·
Replies
9
Views
2K
  • · Replies 4 ·
Replies
4
Views
3K
  • · Replies 2 ·
Replies
2
Views
2K
  • · Replies 11 ·
Replies
11
Views
2K
  • · Replies 6 ·
Replies
6
Views
2K
  • · Replies 1 ·
Replies
1
Views
2K
  • · Replies 6 ·
Replies
6
Views
2K
  • · Replies 1 ·
Replies
1
Views
3K