Dmitrii Kondakov

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We propose a computational scheme for the ab initio calculation of Wannier functions ͑WFs͒ for correlated electronic materials. The full-orbital Hamiltonian H ˆ is projected into the WF subspace defined by the physically most relevant partially filled bands. The Hamiltonian H ˆ WF obtained in this way, with interaction parameters calculated by constrained(More)
We report high-resolution high-energy photoemission spectra together with parameter-free LDA + DMFT (local density approximation + dynamical mean-field theory) results for Sr1-xCaxVO3, a prototype 3d(1) system. In contrast to earlier investigations the bulk spectra are found to be insensitive to x. The good agreement between experiment and theory confirms(More)
LDA+ DMFT, the merger of density functional theory in the local density approximation and dynamical mean-field theory, has been mostly employed to calculate k-integrated spectra accessible by photoemission spectroscopy. In this paper, we calculate k-resolved spectral functions by LDA+ DMFT. To this end, we employ the Nth order muffin-tin ͑NMTO͒ downfolding(More)
We present parameter-free LDA+ DMFT ͑local density approximation+ dynamical mean field theory͒ results for the many-body spectra of cubic SrVO 3 and orthorhombic CaVO 3. Both systems are found to be strongly correlated metals, but not on the verge of a metal-insulator transition. In spite of the considerably smaller V u O u V bonding angle in CaVO 3 , the(More)
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