相关论文: Correspondence on "Electronic correlations in the …

For more than three decades, nearly free electron elemental metals have been a topic of debate because the computed bandwidths are significantly wider in the local density approximation to density-functional theory (DFT) than indicated by…

In some d-electron oxides the measured effective mass m(exptl) has long been known to be significantly larger than the model effective mass m(model) deduced from mean-field band theory, i.e., m(exptl) = beta * m(model), where beta > 1 is…

The band-gap problem and other systematic failures of approximate functionals are explained from an analysis of total energy for fractional charges. The deviation from the correct intrinsic linear behavior in finite systems leads to…

Hybrid functionals often improve considerably the accuracy of density-functional calculations, in particular of quantities resulting from the band structure. In plane-wave (PW) calculations this benefit comes at the cost of an increase in…

In the multiband systems, Hund's coupling ($J$) plays a significant role in the spin and charge excitations. We study the dependence of electronic anisotropy on $J$ in terms of Drude-weight along different directions as well as the orbital…

We demonstrate that the plasmon frequency and Drude weight of the electron liquid in a doped graphene sheet are strongly renormalized by electron-electron interactions even in the long-wavelength limit. This effect is not captured by the…

Orbital polarization and electronic correlation are two essential aspects in understanding the normal state and superconducting properties of multiorbital FeAs-based superconductors. In this Letter, we present a systematical study on the…

The water/electrode interface under an applied bias potential is a challenging out-of-equilibrium phenomenon, which is difficult to accurately model at the atomic scale. In this study, we employ a combined approach of Density Functional…

We correct a mistake in the analytical expression for the energy density given in Phys. Rev. C76, 021902 (2007) [arXiv:0704.3625 [hep-ph]]. The expression should be multiplied by 16. One question then arises; how could it be possible to…

We introduce a cluster DMFT (Dynamical Mean Field Theory) approach to study the normal state of the iron pnictides and chalcogenides. In the regime of moderate mass renormalizations, the self-energy is very local, justifying the success of…

We present an orbital-resolved extension of the Hubbard $U$ correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic and structural properties is strongly…

Electronic correlations were long suggested not only to be responsible for the complexity of many novel materials, but also to form essential prerequisites for their intriguing properties. Electronic behavior of iron-based superconductors…

Multiorbital models are important to both the correlation physics and topological behavior of quantum materials. LiFeAs is a prototype iron pnictide suitable for indepth investigation of this issue. Its electronic structure is strikingly…

Rare-earth trihydrides ($R$H$_3$) exhibit intriguing coupled electronic and structural properties as a function of doping, hydrogen vacancies, and thermodynamic conditions. Theoretical studies of these materials typically rely on density…

We present electric dipole polarizabilities ($\alpha_d$) of the alkali-metal negative ions, from H$^-$ to Fr$^-$, by employing four-component relativistic many-body methods. Differences in the results are shown by considering Dirac-Coulomb…

The Fe-Cu intersite charge transfer and Fe charge disproportionation are interesting phenomena observed in some LnCu3Fe4O12 (Ln: Lanthanides) compounds containing light and heavy Ln atoms, respectively. We show that a change in the spin…

The sensitivity of Density Functional Theory plus Dynamical Mean Field Theory calculations to different constructions of the correlated orbitals is investigated via a detailed comparison of results obtained for the quantum material…

In this chapter the strength of electronic correlations in the normal phase of Fe-superconductors is discussed. It will be shown that the agreement between a wealth of experiments and DFT+DMFT or similar approaches supports a scenario in…

Density functional theory (DFT) is an exact alternative formulation of quantum mechanics, in which it is possible to calculate the total energy, the spin and the charge density of many-electron systems in the ground state. In practice, it…

An oversight of several previous local density approximation (LDA) results appears to have led to an incomplete picture of the actual capability of density functional theory (DFT), with emphasis on LDA, to describe and to predict the band…