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Data Acquisition Protocol for Determining Embedded Sensitivity Functions
Published on: April 20, 2016
Analytical evaluation of Fukui functions and real-space linear response function.
Weitao Yang1, Aron J Cohen, Frank De Proft
1Department of Chemistry, Duke University, Durham, North Carolina 27708, USA.
The Journal of Chemical Physics
|April 17, 2012
Summary
This study presents exact analytical expressions for Fukui functions and linear response functions in density functional theory (DFT). These advancements enable rigorous and efficient computation of key chemical reactivity concepts within the Kohn-Sham framework.
Area of Science:
- Quantum Chemistry
- Computational Chemistry
- Theoretical Chemistry
Background:
- Conceptual density functional theory (DFT) offers insights into chemical reactivity.
- Evaluating DFT concepts analytically is challenging due to their dependence on functional derivatives.
- Recent work derived analytical expressions for the chemical potential within potential functional theory.
Purpose of the Study:
- To derive exact analytical expressions for real-space linear response functions and Fukui functions.
- To enable rigorous and efficient computation of key conceptual DFT quantities.
- To explore new local conditions on exact functionals using derived expressions.
Main Methods:
- Utilized coupled perturbed Kohn-Sham and generalized Kohn-Sham equations.
- Employed previously derived analytical expressions for chemical potentials.
- Implemented derived expressions for atomic and molecular calculations.
Main Results:
- Obtained exact analytical expressions for linear response functions and Fukui functions.
- Demonstrated applicability to various approximate functionals (LDA, GGA, hybrid).
- Highlighted the significance of relaxation effects in calculations.
Conclusions:
- The derived expressions facilitate rigorous and efficient evaluation of conceptual DFT quantities.
- New local conditions on exact functionals were established.
- The method's efficacy was confirmed through practical calculations.
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