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Within a convergence of 0.1 eV for general energy differences, while the fundamental energy-gap value is converged within 0.02 eV.
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To avoid Coulomb divergence, we employ the reciprocal space correction introduced in Ref. as discussed in Ref..
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Concentration calculated as the number of localized states divided by the total number of occupied states.
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Concentration calculated as the number of localized states divided by the total number of occupied states.
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We use temperature as an artificial way to introduce a small stochastic perturbation to bond lentgh and bond angles.
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We use temperature as an artificial way to introduce a small stochastic perturbation to bond lentgh and bond angles.
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13 K/s; therefore, WQ1 and WQ2 are more meaningfully compared to experiments than FQ1 and FQ2.
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13 K / s; therefore, WQ1 and WQ2 are more meaningfully compared to experiments than FQ1 and FQ2.
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