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From electron densities to Kohn-Sham kinetic energies, orbital energies, exchange-correlation potentials, and exchange-correlation energies
Copyright policy )American Physical Society (APS)From electron densities to Kohn-Sham kinetic energies, orbital energies, exchange-correlation potentials, and exchange-correlation energies
By developing our previous method [Phys. Rev. A 46, 2337 (1992); J. Chem. Phys. 98, 543 (1993)], we show how to calculate Kohn-Sham kinetic energies, orbitals, orbital energies, and exchange-correlation potentials, starting from accurate ground-state electron densities. In addition, given correct total energies, we also show how to obtain exchange-correlation energies. The scheme used is based on the Levy constrained-search method for determining the Kohn-Sham kinetic energy. In our preferred implementation, the total electron-electron repulsion is written as a Fermi-Amaldi term plus the rest, thereby assuring the correct long-range behavior of the exchange-correlation potential. Results are given for He, Be, Ne, and Ar. It is demonstrated that the exact exchange-correlation functional cannot be local.
- University of North Carolina at Chapel Hill United States
- East Carolina University United States
Microsoft Academic Graph classification: Atomic physics Kinetic energy Atomic orbital Physics Electron Kohn–Sham equations
Atomic and Molecular Physics, and Optics
Atomic and Molecular Physics, and Optics
Microsoft Academic Graph classification: Atomic physics Kinetic energy Atomic orbital Physics Electron Kohn–Sham equations
citations This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).388 popularity This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.Substantial influence This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).Substantial impulse This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.Average citations This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).388 popularity This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.Substantial influence This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).Substantial impulse This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.Average
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- University of North Carolina at Chapel Hill United States
- East Carolina University United States
By developing our previous method [Phys. Rev. A 46, 2337 (1992); J. Chem. Phys. 98, 543 (1993)], we show how to calculate Kohn-Sham kinetic energies, orbitals, orbital energies, and exchange-correlation potentials, starting from accurate ground-state electron densities. In addition, given correct total energies, we also show how to obtain exchange-correlation energies. The scheme used is based on the Levy constrained-search method for determining the Kohn-Sham kinetic energy. In our preferred implementation, the total electron-electron repulsion is written as a Fermi-Amaldi term plus the rest, thereby assuring the correct long-range behavior of the exchange-correlation potential. Results are given for He, Be, Ne, and Ar. It is demonstrated that the exact exchange-correlation functional cannot be local.