Exchange Functionals for Particles of Arbitrary Spin
ORAL
Abstract
The Hartree−Fock exchange energy formula for electrons is generalized to fermions of arbitrary spin quantum number s. The explicit s-dependence of the exchange energy reveals that the spin-scaling relation for exchange functionals can be viewed as conversion between spin-unpolarized forms for the same functional appropriate for particles with s = 0 and s > 0. This implies that any exchange functional of the electron density can be easily adapted to fermions of arbitrary spin by a simple change of certain constant factors. Implications of this finding for the self-interaction error problem and for multicomponent density-functional theory are pointed out.
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Publication: [1] I. P. Bosko and V. N. Staroverov, Phys. Rev. A, accepted.
[2] I. P. Bosko and V. N. Staroverov, J. Chem. Phys. 159, 131101 (2023).
Presenters
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Viktor N Staroverov
The University of Western Ontario
Authors
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Viktor N Staroverov
The University of Western Ontario