期刊
JOURNAL OF PHYSICS-CONDENSED MATTER
卷 20, 期 13, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/20/13/135227
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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 projection 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. Comparisons 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 total-energy properties, such as structural properties.
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