Related papers: Self-consistent on-site and inter-site Hubbard par…

The fate of a local two-hole doublon excitation in the one-dimensional Fermi-Hubbard model is systematically studied for strong Hubbard interaction U in the entire filling range using the density-matrix renormalization group (DMRG) and the…

We examine the performance of the density matrix embedding theory (DMET) recently proposed in [G. Knizia and G. K.-L. Chan, Phys. Rev. Lett. 109, 186404 (2012)]. The core of this method is to find a proper one-body potential that generates…

Correct prediction of the behavior of UO2 crystal, which is an antiferromagnetic system with strongly-correlated electrons, is possible by using a modified density functional theory, the DFT+U method. In the context of DFT+U, the energy of…

We use a combination of conventional density functional theory (DFT) and post-DFT methods, including the local density approximation plus Hubbard $U$ (LDA+$U$), PBE0, and self-consistent $GW$ to study the electronic properties of…

Electron-phonon coupling (EPC) is key for understanding many properties of materials such as superconductivity and electric resistivity. Although first principles density-functional-theory (DFT) based EPC calculations are used widely, their…

We study the electronic band-structure and transport properties of a CuO2-plane within the three-band Hubbard model. The Dynamical Mean-Field Theory (DMFT) is used to solve the many particle problem. The calculations show that the optical…

We start from the Bethe-Goldstone equation (BGE) to derive a simple orbital-dependent correlation functional -- BGE2 -- which terminates the BGE expansion at the second-order, but retains the self-consistent coupling of electron-pair…

We determine the electronic structure and phase stability of paramagnetic V$_2$O$_3$ at the Mott-Hubbard metal-insulator phase transition, by employing a combination of an ab initio method for calculating band structures with dynamical…

In this work, we introduce an original self-consistent scheme based on the one-body reduced density matrix ($\gamma$) formalism. A significant feature of this methodology is the utilization of an optimal unitary transformation of the…

Flexible long period moir\' e superlattices form in two-dimensional van der Waals crystals containing layers that differ slightly in lattice constant or orientation. In this Letter we show theoretically that isolated flat moir\' e bands…

The experimental realization of Fermi-Hubbard tweezer arrays opens a new stage for engineering fermionic matter, where programmable lattice geometries and Hubbard model parameters are combined with single-site imaging. In order to use these…

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…

A central challenge in high throughput density functional theory (HT-DFT) calculations is selecting a combination of input parameters and post-processing techniques that can be used across all materials classes, while also managing…

We present a state-of-the-art density functional theory (DFT) study which models crucial features of the partially disordered orbital order stacking in the prototypical layered transition metal dichalcogenide 1T-TaS2 . Our results not only…

The addition to the Hubbard Hamiltonian of a t' diagonal hopping term, which is considered to be material dependent for high-Tc cuprate superconductors, is generally suggested to obtain a model capable to describe the physics of high-Tc…

We have developed a semi-analytical framework formulated in the canonical fermion representation to investigate strongly correlated electron systems. We consider the U=$\infty$ Hubbard model and used the equation of motion method to…

Using density functional theory (DFT) within the local density approximation (LDA), we calculate the physical and electronic properties of PbTiO3 (PTO) and a series of hypothetical compounds PbTiO3-xSx x = 0.2, 0.25, 0.33, 0.5, 1, 2, and 3…

We have obtained the exact ground state wave functions of the Anderson-Hubbard model for different electron fillings on a 4x4 lattice with periodic boundary conditions - for 1/2 filling such ground states have roughly 166 million states.…

We present a DFT study utilizing the Hubbard U correction to probe structural and magnetic disorder in $\mathrm{NaO_{2}}$, primary discharge product of Na-O$_2$ batteries. We show that $\mathrm{NaO_{2}}$ exhibits a large degree of…

The structural, dynamical, and thermodynamical properties of diamond, graphite and layered derivatives (graphene, rhombohedral graphite) are computed using a combination of density-functional theory (DFT) total-energy calculations and…