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Spin-dependent localized Hartree-Fock density-functional approach for the accurate treatment of inner-shell excitation of closed-shell atoms
Chu, Shih-I Zhou, Zhongyuan
Chu, Shih-I
Zhou, Zhongyuan
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Abstract
A spin-dependent localized Hartree-Fock density-functional approach is presented for the efficient and accurate treatment of inner-shell excited states of atomic systems. The approach is applied to the calculation of the total and excitation energies of inner-shell excited states of several closed-shell atomic systems: Be, B+, Ne, and Mg. The predicted results are in overall good agreement with available experimental and other ab initio theoretical data. In addition, results for highly excited inner-shell states are presented.
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This is the published version, also available here: http://dx.doi.org/10.1103/PhysRevA.75.014501.
Date
2007-01-17
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American Physical Society
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Zhou, Zhongyuan & Chu, Shih-I. "Spin-dependent localized Hartree-Fock density-functional approach for the accurate treatment of inner-shell excitation of closed-shell atoms." Phys. Rev. A 75, 014501 – Published 17 January 2007. http://dx.doi.org/10.1103/PhysRevA.75.014501.