Denis 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)
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)
Degradation in organic light-emitting diodes (OLEDs) is a complex problem. Depending upon the materials and the device architectures used, the degradation mechanism can be very different. In this Progress Report, using examples in both small molecule and polymer OLEDs, the different degradation mechanisms in two types of devices are examined. Some of the(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)
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)
Pyrazolotriazole (PT) azomethine dyes in the S 1 electronic state were studied by emission spectroscopy and ab initio CI-singles and MCSCF methods. Electronically excited molecules are predicted to follow a barrierless relaxation trajectory involving a twisting of the arylamino fragment. Conformational searching yielded the only minimum on the CI-singles S(More)
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