相关论文: $\textit{Ab initio}$ downfolding based on the GW a…

The local-density approximation (LDA), together with the half-occupation (transition state) is notoriously successful in the calculation of atomic ionization potentials. When it comes to extended systems, such as a semiconductor infinite…

We extend to charge and bond operators the transformation that maps the ionic Hubbard model at half filling onto an effective spin Hamiltonian. Using these operators we calculate the amplitude of the charge density wave in different…

The recent discovery of superconductivity in La$_3$Ni$_2$O$_7$ raises key questions about its mechanism and the nature of pairing symmetry. This system is believed to be described by a bilayer two-orbital Hubbard model. The considerations…

Computationally-efficient semilocal approximations of density functional theory at the level of the local spin density approximation (LSDA) or generalized gradient approximation (GGA) poorly describe weak interactions. We show improved…

We study the ground state properties of the Hubbard model on three-leg triangular cylinders using large-scale density-matrix renormalization group simulations. At half-filling, we identify an intermediate gapless spin liquid phase between a…

We investigate the spectrum of energy and eigenstates of a hybrid cavity optomechanical system, where a cavity field mode interacts with a mechanical mode of a vibrating end mirror via radiation pressure and with a two level atom via…

The three-band Emery model is applied to study the selected principal features of the $d$-$wave$ superconducting phase in the copper-based compounds. The electron-electron correlations are taken into account by the use of the diagrammatic…

We introduce a generalization (gLDA) of the traditional Local Density Approximation (LDA) within density functional theory. The gLDA uses both the one-electron Seitz radius $\rs$ and a two-electron hole curvature parameter $\eta$ at each…

Density functional calculations within the weighted density approximation (WDA) are presented for YH$_3$ and LaH$_3$. We investigate some commonly used pair-distribution functions G. These calculations show that within a consistent density…

We describe the behavior of the Perdew-Zunger self-interaction-corrected local density approximation (SIC-LDA) functional when implemented in a plane-wave pseudopotential formalism with Wannier functions. Prototypical semiconductors and…

In many-body perturbation theory (MBPT) the self-energy \Sigma=iGW\Gamma plays the key role since it contains all the many body effects of the system. The exact self-energy is not known; as first approximation one can set the vertex…

In this paper we investigate the electronic and superconducting properties in nickelate compounds of NiO2 through Perturbative Density Functional Theory (P-DFT) and multi-band BCS theory. We consider three different cases of study (i) the…

We perform a first principles band calculation for a group of quasi-two-dimensional organic conductors \beta-(BDA-TTP)2MF6 (M=P, As, Sb, Ta). The ab-initio calculation shows that the density of states (DOS) is correlated with the band width…

We study the importance of interband effects on the orbital susceptibility of three bands $\alpha$-${\cal T}_3$ tight-binding models. The particularity of these models is that the coupling between the three energy bands (which is encoded in…

The newly synthesized strontium doped RNiO$_2$ (R=Nd, La) superconductors have stimulated extensive interests in understanding their pairing mechanism and pairing nature. Here we study the pairing mechanism in this family from a two-orbital…

We study the Mott insulating phase of the one-dimensional Hubbard model using a local-density approximation (LDA) that is based on the Bethe Ansatz (BA). Unlike conventional functionals, the BA-LDA has an explicit derivative discontinuity.…

Band renormalizations comprise crucial insights for understanding the intricate roles of electron-boson coupling and electron correlation in emergent phenomena such as superconductivity. In this study, by combining high-resolution…

The structural and electronic properties of cubic GaN are studied within the local density approximation by the full-potential linear muffin-tin orbitals method. The Ga $3d$ electrons are treated as band states, and no shape approximation…

We study the magnetic and spectral properties of a single-band Hubbard model for the infinite-layer nickelate compound LaNiO$_2$. As spatial correlations turn out to be the key ingredient for understanding its physics, we use two…

We investigate the evolution of polarized electronic Raman response in trilayer nickelate La$_4$Ni$_3$O$_{10}$, uncovering a systematic reduction of the incoherent electron continuum across the density wave transition in the $A_{1g}$ and…