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

We present a tensor formulation for free compact electrodynamics in three Euclidean dimensions and use this formulation to construct a quantum Hamiltonian in the continuous-time limit. Gauge-invariance is maintained at every step and the…

The extended Hubbard model in the atomic limit, which is equivalent to lattice $S=1/2$ fermionic gas, is considered on the triangular lattice. The model includes onsite Hubbard $U$ interaction and both nearest-neighbor ($W_{1}$) and…

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 a formulation and implementation of the DFT+\textit{U} method within the framework of linear combination of numerical atomic orbitals (NAO). Our implementation not only enables single-point total energy and electronic-structure…

The phase diagram of the d=3 Hubbard model is calculated as a function of temperature and electron density n_i, in the full range of densities between 0 and 2 electrons per site, using renormalization-group theory. An antiferromagnetic…

We introduce an automated, flexible framework (aiida-hubbard) to self-consistently calculate Hubbard $U$ and $V$ parameters from first-principles. By leveraging density-functional perturbation theory, the computation of the Hubbard…

The exchange-driven contribution to the magnetoelectric susceptibility $\hat\alpha$ is formulated using a microscopic model Hamiltonian coupling the spin degrees of freedom to lattice displacements and electric field, which may be…

In this study, we use Hubbard-Corrected density functional theory (DFT+$U$) to derive spin model Hamiltonians consisting of Heisenberg exchange interactions up to the fourth nearest neighbors and bi-quadratic interactions. We map the…

We study the exchange interactions in half-metallic Heusler alloys using first-principles calculations in conjunction with the frozen-magnon approximation. The Curie temperature is estimated within both mean-field (MF) and…

We construct a class of exact ground states for correlated electrons on pentagon chains in the high density region and discuss their physical properties. In this procedure the Hamiltonian is first cast in a positive semidefinite form using…

The standard Hamiltonian of a coupled electron-phonon system is based on second-order perturbation theory. The EPI contribution in the standard Hamiltonian consists of two terms, the EPI contribution to the band-structure energy and the…

The consistency condition is tested within the particle-particle random-phase approximation (RPA), renormalized RPA (RRPA) and the self-consistent RPA (SCRPA) making use of the Richardson model of pairing. The two-particle separation energy…

Dynamical correlations and non-local contributions beyond static mean-field theories are of fundamental importance for describing the electronic structure of correlated metals. Their effects are usually described with many-body approaches…

We present studies of the atomic limit of the extended Hubbard model with pair hopping for arbitrary electron density and arbitrary chemical potential. The Hamiltonian consists of (i) the effective on-site interaction $U$ and (ii) the…

We show that the recently developed {\it pseudoparticle operator algebra} which generates the low-energy Hamiltonian eigenstates of multicomponent integrable systems also provides a natural operator representation for the the Virasoro…

We consider a refinement of the usual Hartree-Fock method applied to the 2D Hubbard model, in Nambu spinor formulation. The new element is the addition of a "condensate inducing" term proportional to a variational parameter h to the…

The time-dependent Mott transition in a periodic Anderson model with off-site, nearest-neighbor hybridization is studied within the framework of nonequilibrium self-energy functional theory. Using the two-site dynamical-impurity…

We describe a simple scheme to construct a low-energy effective Hamiltonian H_eff for highly correlated systems containing non-metals like O, P or As (O in what follows) and a transition-metal (M) as the active part in the electronic…

Half-metallic ferromagnets like the full Heusler compounds with formula X$_2$YZ are supposed to show an integer value of the spin magnetic moment. Calculations reveal in certain cases of X = Co based compounds non-integer values, in…

We show the differences in the stability of 3d-5d (NiPt and CuAu) and 3d-4d (NiPd and CuAg) alloys arise mainly due to relativistic corrections. The magnetic properties of disordered NiPd and NiPt alloys also differ due to these corrections…