Communication: Near-locality of exchange and correlation density functionals for 1- and 2-electron systems.
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Summary
It is shown here that the ground-state exchange-correlation energies of the hydrogen atom and many other 1- and 2-electron systems are modeled surprisingly well by a different local spin density approximation (LSDA0), which is constructed to satisfy exact constraints but agrees surprisingly well with the exact results for a uniform two-electrons density in a finite, curved three-dimensional space.
- Type
- article
- Published
- 2016-03-13
- Cited by
- 21
- References
- 32
- Access
- Open access
- OpenAlex
- https://openalex.org/W2298759242
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:19371290
Keywords
Excited state, Atom (system on chip), Hydrogen atom, Local-density approximation, Electron
References
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- Correlation energy of two electrons in the high-density limit.
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- On the Interaction of Electrons in Metals
- Gedanken densities and exact constraints in density functional theory.
- Self-interaction correction to density-functional approximations for many-electron systems
- Beyond the local-density approximation in calculations of ground-state electronic properties
- CONNECTIONS BETWEEN HIGH-DENSITY SCALING LIMITS OF DFT CORRELATION ENERGIES AND SECOND-ORDER Z-1 QUANTUM CHEMISTRY CORRELATION ENERGY
- Density-functional exchange-energy approximation with correct asymptotic behavior.
Cited by
- Hartree potential dependent exchange functional.
- Perspective: Kohn-Sham density functional theory descending a staircase.
- Exchange functionals based on finite uniform electron gases.
- A study of accurate exchange-correlation functionals through adiabatic connection.
- A local tensor that unifies kinetic energy density and vorticity in density functional theory.
- Stretched or noded orbital densities and self-interaction correction in density functional theory.
- Limitations of Global Hybrids in Predicting the Geometries and Torsional Energy Barriers of Dimeric Systems and the Role of Hartree Fock and DFT Exchange
- Relevance of the Pauli kinetic energy density for semilocal functionals
- Weight dependence of local exchange-correlation functionals in ensemble density-functional theory: double excitations in two-electron systems.
- Improving the applicability of the Pauli kinetic energy density based semilocal functional for solids
- Accurate density functional made more versatile.
- Transient uniform electron gases
- How good are recent density functionals for ground and excited states of one-electron systems?
- Unconventional Error Cancellation Explains the Success of Hartree-Fock Density Functional Theory for Barrier Heights.
- Introducing a new correlation functional in density functional theory
- Atomic ionization: sd energy imbalance and Perdew–Zunger self-interaction correction energy penalty in 3d atoms
- Advances and Challenges of SCAN and r2SCAN Density Functionals in Transition‐Metal Compounds
- Fully thermal meta-GGA exchange correlation free-energy density functional
- ΔSCF Excitation Energies up a Ladder of Ground-State Density Functionals.
- Erratum: "Communication: Near-locality of exchange and correlation density functionals for 1- and 2-electron systems" [J. Chem. Phys. 144, 191101 (2016)].
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