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- W2963297798 abstract "The momentum-dependent local-ansatz (MLA) wavefunction describes well correlated electrons in solids in both the weak and strong interaction regimes. In order to apply the theory to the realistic system, we have extended the MLA to the first-principles version using the tight-binding LDA+U Hamiltonian. We demonstrate for the paramagnetic Fe that the first-principles MLA can describe a reasonable correlation energy gain and suppression of charge fluctuations due to electron correlations. Furthermore, we show that the MLA yields a distinct momentum dependence of the momentum distribution, and thus improves the Gutzwiller wavefunction." @default.
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- W2963297798 date "2015-01-01" @default.
- W2963297798 modified "2023-10-06" @default.
- W2963297798 title "First-principles Theory of the Momentum-dependent Local Ansatz for Correlated Electron System" @default.
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- W2963297798 doi "https://doi.org/10.1016/j.phpro.2015.12.007" @default.
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