Simplified method for calculating the energy of weakly interacting fragments.
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Summary
The method is applicable whenever the electron density of the coupled fragments does not deviate too markedly from a sum of isolated fragment densities and is particularly appropriate when full density-functional calculations are tractable for the isolated fragments but difficult for the coupled system.
- Type
- article
- Published
- 1985-02-15
- Cited by
- 691
- References
- 22
- OpenAlex
- https://openalex.org/W1992028354
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:30872564
Keywords
Eigenvalues and eigenvectors, Physics, Coupling (piping), Consistency (knowledge bases), Energy (signal processing)
References
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- Adiabatic-connection approach to Kohn-Sham theory
- v-representability and density functional theory
- Laser vaporization of beryllium: Gas phase spectrum and molecular potential of Be2
- Accurate calculation of the attractive interaction of two ground state helium atoms
- Abinitio potential curve for Be2(1Σg+) from the interacting correlated fragments method
- Comparative study of the gradient expansion of the atomic kinetic energy functional‐neutral atoms
- Molecular bonding in Group IIA dimers Be2–Ba2
- Localized-muffin-tin-orbital basis for atomic-cluster calculations within the local-density formalism
- Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
- Interaction of helium with a metal surface
- Theory of helium adsorption on simple and noble-metal surfaces
- Augmented Gaussian-orbital basis for atomic-cluster calculations within the density-functional formalism: Application to Cu/sub 2/
- Electronic structure of Li–H2O and related neutral molecular complexes, including Al–H2O
- Theory for the Forces between Closed‐Shell Atoms and Molecules
- Bonding in the first-row diatomic molecules within the local spin-density approximation
- Beyond the local-density approximation in calculations of ground-state electronic properties
- Density functional calculations for H2O, NH3, and CO2 using localized muffin‐tin orbitals
- Electronic structure of transition metal compounds; ground-state properties of the 3d-monoxides in the atomic sphere approximation
- Hartree‐like methods in electronic structure theory
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