Appendix
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@ -1143,7 +1143,7 @@ The context is rather different within KS-DFT.
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Indeed, mainstream density functionals have distinct functional forms to take
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Indeed, mainstream density functionals have distinct functional forms to take
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into account correlation effects of same-spin and opposite-spin electron pairs.
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into account correlation effects of same-spin and opposite-spin electron pairs.
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Therefore, KS determinants corresponding to different values of $m_s$ lead to different total energies.
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Therefore, KS determinants corresponding to different values of $m_s$ lead to different total energies.
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Consequently, in the context of RS-DFT, the determinant expansions is impacted by this spurious effect, as opposed to FCI.
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Consequently, in the context of RS-DFT, the determinant expansion is impacted by this spurious effect, as opposed to FCI.
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In this Appendix, we investigate the impact of the spin contamination on the FN-DMC energy
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In this Appendix, we investigate the impact of the spin contamination on the FN-DMC energy
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originating from the short-range density functional. We have
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originating from the short-range density functional. We have
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@ -1162,7 +1162,12 @@ $2$ m\hartree{}, is obtained for $\mu=0$, but this bias decreases quickly
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below $1$ m\hartree{} when $\mu$ increases. As expected, with $\mu=\infty$
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below $1$ m\hartree{} when $\mu$ increases. As expected, with $\mu=\infty$
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we observe a perfect spin-invariance of the energy (within the error bars), and the bias is not
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we observe a perfect spin-invariance of the energy (within the error bars), and the bias is not
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noticeable for $\mu=5$~bohr$^{-1}$.
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noticeable for $\mu=5$~bohr$^{-1}$.
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\titou{T2: what do you conclude from this section? What value of $m_s$ do you use to compute the atoms?}
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Hence, at the FN-DMC level the error due to the lack of
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spin-invariance with RS-DFT-CIPSI trial wave functions is below the
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chemical accuracy, and is not expected to be problematic for the
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comparison of energies of systems with different spin quantum numbers
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as in atomization energies.
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%%% TABLE IV %%%
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%%% TABLE IV %%%
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\begin{table}
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\begin{table}
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