Obtaining Kohn-Sham potential without taking the functional derivative
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Summary
This paper presents a different approach, based on the ideas of Harbola and Sahni, to obtain the potential directly from the energy density of a given approximation, without taking recourse to the functional derivative route, which leads to a potential that is as accurate as the functional itself.
- Type
- article
- Published
- 2003-01-01
- Cited by
- 5
- References
- 25
- Access
- Open access
- OpenAlex
- https://openalex.org/W1997143650
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:53468124
Keywords
Functional derivative, Density functional theory, Energy functional, Derivative (finance), Hybrid functional
References
- Developments in excited-state density functional theory
- Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism
- Quantum Theory of Atomic Structure
- Improved Statistical Exchange Approximation for Inhomogeneous Many-Electron Systems
- Exchange-correlation potential with correct asymptotic behavior.
- Self-consistent approximation to the Kohn-Sham exchange potential.
- Accurate exchange-correlation potentials and total-energy components for the helium isoelectronic series.
- Accurate density functional for the energy: Real-space cutoff of the gradient expansion for the exchange hole.
- Quantal density functional theory of excited states.
- Proof of finiteness of Kohn–Sham theory electron interaction potential at the nucleus of atoms
- An accurate local exchange potential for atomic one- and two-electron excited states
- Harbola and Sahni reply.
- Ground- and excited-state cusp conditions for the electron density
- Comment on "Quantum-mechanical interpretation of the exchange-correlation potential of Kohn-Sham density-functional theory"
- Exact exchange-correlation potential and approximate exchange potential in terms of density matrices.
- Exchange potentials in density-functional theory.
- PHYSICAL INTERPRETATION OF DENSITY-FUNCTIONAL THEORY AND OF ITS REPRESENTATION OF THE HARTREE-FOCK AND HARTREE THEORIES
- Atomic Energy Levels for the Thomas-Fermi and Thomas-Fermi-Dirac Potential
- Density-functional exchange-energy approximation with correct asymptotic behavior.
- Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation.
Cited by
- A family of model Kohn-Sham potentials for exact exchange.
- Reconstruction of Density Functionals from Kohn-Sham Potentials by Integration along Density Scaling Paths.
- How to tell when a model Kohn-Sham potential is not a functional derivative.
- Solvent effects on tamoxifen molecule interacting with a single-walled carbon nanotube: a theoretical NMR study
- Density functional theory of material design: Fundamentals and applications—II
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