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

First-principles density-functional calculations have been performed for zinc monochalcogenides with zinc-blende- and wurtzite-type structures. It is shown that the local-density approximation underestimates the band gap, misplaces the…

Multicomponent density functional theory (DFT) enables the consistent quantum mechanical treatment of both electrons and protons. A major challenge has been the design of electron-proton correlation functionals that produce even…

We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. In what amounts to be the simplest…

The level of electronic correlation has been one of the key questions in understanding the nature of superconductivity. Among the iron-based superconductors, the iron chalcogenide family exhibits the strongest electron correlations. To…

The infrared structure of spontaneously broken gauge theories is phenomenologically very important and theoretically a challenging problem. Various attempts have been made to calculate the higher order behavior of large double-logarithmic…

We study the dopant-induced inhomogeneity effect on the electronic properties of heavy fermionCeCoIn5using a combined approach of density functional theory (DFT) and dynamical mean-field theory (DMFT). The inhomogeneity of the hybridization…

Electron correlation effects in Fe are analyzed using a first principles LCAO-scheme. In our approach, we first use a local orbital DFT-LDA solution to introduce a Hubbard Hamiltonian without fitting parameters. In a second step, we…

We present a systematic density functional theory (DFT) plus Hubbard $U$ study of structural trends and the stability of different magnetically ordered states across the rare-earth nickelate series, $R$NiO$_3$, with $R$ from Lu to La. In…

We find that the overall UV divergences of a renormalizable field theory with trivalent vertices fulfil a four-term relation. They thus come close to establish a weight system. This provides a first explanation of the recent successful…

It can be argued that electron correlation, as a concept, deserves the same prominence in general chemistry as molecular orbital theory. We show how it acts as Nature's "chemical glue" at both the molecular and supramolecular levels.…

Motivated by a collection of experimental results indicating the strongly correlated nature of the ferromagnetic metallic state of $CrO_{2}$, we present results based on a combination of the actual bandstructure [3] with dynamical…

Measurements of the polarization of radio emission are subject to a number of depolarization effects such as bandwidth depolarization, which is caused by the averaging effect of a finite channel bandwidth combined with the…

Using a linear combination of atomic orbitals approach, we report a systematic comparison of various Density Functional Theory (DFT) and hybrid exchange-correlation functionals for the prediction of the electronic and structural properties…

Using density functional plus dynamical mean-field theory method (DFT+DMFT) with full self-consistency over the charge density, we study the effect of electronic correlations on the electronic structure, magnetic properties,…

We have investigated electronic energy band structures and partial density of states of intermetallic compounds $\textit{viz.}$ CrSi, MnSi, FeSi and CoSi, by using density functional theory (DFT). CrSi \& MnSi, FeSi and CoSi have metallic,…

The superconductivity discovered in iron-pnictides is intimately related to a nematic ground state, where the C4 rotational symmetry is broken via the structural and magnetic transitions. We here study the nematicity in NaFeAs with the…

We study the emergence of quasiparticles in Hund's metals with an SU($M$)$\times$SU($N$)-symmetric Kondo impurity model carrying both spin and orbital degrees of freedom. We show that the coupling of the impurity spin to the conduction…

The design of better exchange-correlation functionals for Density Functional Theory (DFT) is a central challenge of modern electronic structure theory. However, current developments are limited by the mathematical form of the functional,…

At leading power accuracy the QCD light-cone distribution amplitudes (LCDAs) for a heavy meson can be matched onto the LCDAs in the framework of heavy-quark effective theory (HQET) through a factorization formula. We examine the power…

Accurately treating strong electron correlation in quantum chemistry typically requires multireference wave-function methods with steep computational scaling. The recently proposed i-DMFT method promises near configuration-interaction…