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p(i).
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Nν are increased by 1/4 (note that the volume element ℒ (μ, ν, Φ) vanishes at this axis).
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Nν are increased by 1/4 (note that the volume element ℒ (μ, ν, Φ) vanishes at this axis).
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The results for Li, in our work as well as in previous studies, violate the aufbau principle, i.e., the energy levels are not occupied in ascending order. This is clearly seen in Table 7, where the second state of the spin down channel is not occupied even though its eigenvalue is lower than the eigenvalue of the occupied second state of the spin up channel. We interpret this as a failure of the exchange-only approximation and an indicator of the qualitative importance of correlation in the electronic structure of Li
-
The results for Li, in our work as well as in previous studies, violate the aufbau principle, i.e., the energy levels are not occupied in ascending order. This is clearly seen in Table 7, where the second state of the spin down channel is not occupied even though its eigenvalue is lower than the eigenvalue of the occupied second state of the spin up channel. We interpret this as a failure of the exchange-only approximation and an indicator of the qualitative importance of correlation in the electronic structure of Li.
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64
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67849084274
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Note that our fully numerical results for the total energy of LiH do agree well with the results obtained using Gaussian basis sets (ref 17)
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Note that our fully numerical results for the total energy of LiH do agree well with the results obtained using Gaussian basis sets (ref 17).
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Formula presented.
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Formula presented.
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70
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67849109262
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Formula presented.
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Formula presented.
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