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arXiv · 0802.4435

LDA+DMFT implemented with the pseudopotential plane-wave approach

G. Trimarchi·I. Leonov·N. Binggeli·Dm. Korotin·V. I. Anisimov
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Abstract

We present a joint implementation of dynamical-mean-field theory (DMFT) with the pseudopotential plane-wave approach, via Wannier functions, for the determination of the electronic properties of strongly correlated materials. The scheme uses, as input for the DMFT calculations, a tight-binding Hamiltonian obtained from the plane-wave calculations by projecting onto atomic-centered symmetry-constrained Wannier functions for the correlated orbitals. We apply this scheme to two prototype systems: a paramagnetic correlated metal, SrVO3, and a paramagnetic correlated system, V2O3, which exhibits a metal-insulator transition. Comparison with available Linear-Muffin-Tin-Orbital (LMTO) plus DMFT calculations demonstrate the suitability of the joint DMFT pseudopotential-plane-wave approach to describe the electronic properties of strongly correlated materials. This opens the way to future developments using the pseudopotential-plane-wave DMFT approach to address also total-energy properties, such as structural properties.

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G. Trimarchi, I. Leonov, N. Binggeli, Dm. Korotin, V. I. Anisimov. 2008-02-29. LDA+DMFT implemented with the pseudopotential plane-wave approach. https://doi.org/10.1088/0953-8984%2F20%2F13%2F135227

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