相关论文: Hubbard-$U$ corrected Hamiltonians for non-self-co…

The effect of on-site electron-electron repulsion $U$ in a band insulator is explored for a bilayer Hubbard Hamiltonian with opposite sign hopping in the two sheets. The ground state phase diagram is determined at half-filling in the plane…

We study the reliability of the constrained random phase approximation (cRPA) method for the calculation of low-energy effective Hamiltonians by considering multi-orbital lattice models with one strongly correlated "target" band and two…

We investigate the self-energy of one electron coupled to a quantized radiation field by extending the ideas developed recently by C. Hainzl. We fix an arbitrary cut-off parameter Lambda and recover the alpha^2-term of the self-energy,…

Using the LDA+$\textit{U}_\text{sc}$ method, we present calculations phase relations of iron monoxides involving five polytypes in multiple spin-state configurations. The Hubbard parameter $U$ is determined self-consistently simultaneously…

Electronic correlations in the ground state of an idealized infinite-layer high-Tc compound are computed using the ab-initio method of local ansatz. Comparisons are made with the local-density approximation (LDA) results, and the…

The physics of the Mott transition in the anodic region of NiO Resistance Random Access Memory (RRAM) is discussed from the Hubbard model. The Hubbard approximation is examined in details and it is shown that the Wannier functions in the…

The magnetic state of UO$_2$ was determined experimentally to be anti-ferromagnetic. Starting from this experimental fact, researchers have calculated other properties within the Hubbard-corrected density-functional theory, DFT+U. Up to…

We develop an interpolating self-energy approach to the correlated Kondo-lattice model. The correlation of the band electrons is taken into account by a Hubbard interaction. The method is based on a self-energy ansatz, the structure of…

The classification of the ground-state phases of complex one-dimensional electronic systems is considered in the context of a fixed-point strategy. Examples are multichain Hubbard models, the Kondo-Heisenberg model, and the one-dimensional…

We consider several spin-unrestricted random-phase approximation (RPA) variants for calculating correlation energies, with and without range separation, and test them on datasets of atomization energies and reaction barrier heights. We show…

In a previous work it was shown that the inclusion of exact exchange is essential for a first principles description of both the electronic- and the vibrational properties of TiSe$_2$, M. Hellgren et al. [Phys. Rev. Lett. 119, 176401…

For the treatment of interacting electrons in crystal lattices approximations based on the picture of effective sites, coupled in a self-consistent fashion, have proven very useful. Particularly in the presence of strong local correlations,…

We consider $N$-particle generalizations of $\eta$-pairing states in a chain of $N$-component fermions and show that these states are exact (high-energy) eigenstates of an extended SU($N$) Hubbard model. We compute the singlet correlation…

Accurate computational predictions of band gaps are of practical importance to the modeling and development of semiconductor technologies, such as (opto)electronic devices and photoelectrochemical cells. Among available electronic-structure…

We develop a generalization of the Kohn-Sham density functional theory (KS-DFT) + Hubbard $U$ (DFT+$U$) method to the excited-state regime. This has the form of Hubbard $U$ corrected linear-response time-dependent DFT, or `TDDFT+$U$'.…

We investigate the superconducting mechanism and the transition temperature of heav y fermion superconductor UPd_2Al_3 on the basis of a single band two-dimensional Hubbard model on triangular lattice, whi ch represents the most heavy band…

A new decoupling scheme is developed for the Hubbard model which provides a unified description of the spin-symmetric (paramagnetic metallic and insulating) phases as well as the broken-symmetry AFI phase. Independent of magnetic ordering,…

The electronic band structure of SrTiO$_3$ is investigated in the all-electron QS$GW$ approximation. Unlike previous pseudopotential based QS$GW$ or single-shot $G_0W_0$ calculations, the gap is found to be significantly overestimated…

The random-phase approximation to the ground state correlation energy (RPA) in combination with exact exchange (EX) has brought Kohn-Sham (KS) density functional theory one step closer towards a universal, "general purpose first principles…

We studied the oxygen vacancies($V_{O}$) in rutile TiO2 by using $G_0W_0$ approximation on top of GGA+$U$ as a method of choice to improve the gap. Since there is no extensive agreement regarding the characteristic of electron localization…