Jianmin Tao and Guobao Li 1998 J. Phys. B: At. Mol. Opt. Phys. 31 1865 doi:10.1088/0953-4075/31/9/005
Upper bounds for the zeroth-order exchange-energy functional
Jianmin Tao and Guobao Li
Show affiliationsUpper bounds for the zeroth-order exchange-energy functional are derived in terms of the momentum expectation value 
or the average electron density 
. We show that the zeroth-order exchange-energy functional is bounded from above in terms of the total electronic energy E in the system by the virial theorem. The quality of the bounds presented is discussed analytically and studied numerically within the Hartree-Fock framework. Atomic units are used throughout.
- PACS
- Subjects
- Dates
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Issue 9 (14 May 1998)
Received 20 May 1997, in final form 18 September 1997
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Upper bounds for the zeroth-order exchange-energy functional
Jianmin Tao and Guobao Li 1998 J. Phys. B: At. Mol. Opt. Phys. 31 1865
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