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The momentum-dependent local-ansatz (MLA) wavefunction describes wellcorrelated 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 MLAto the first-principles version using the tight-binding LDA+U Hamiltonian. Wedemonstrate for the paramagnetic Fe that the first-principles MLA can describea reasonable correlation energy gain and suppression of charge fluctuations dueto electron correlations. Furthermore, we show that the MLA yields a distinctmomentum dependence of the momentum distribution, and thus improves theGutzwiller wavefunction.

First-Principles Theory of the Momentum-Dependent Local Ansatz for Correlated Electron System