Related papers: Extended DFT+U+V method with on-site and inter-sit…

We develop a new density functional theory (DFT) and formalism for correlated electron systems by taking as reference an interacting electron system that has a ground state wavefunction which obeys exactly the Gutzwiller approximation for…

We present optimized tight-binding models with atomic orbitals to improve \textit{ab initio} tight-binding models constructed by truncating full density functional theory (DFT) Hamiltonian based on localized orbitals. Retaining qualitative…

We introduce an integrable Hamiltonian which is an extended d+id-wave pairing model. The integrability is deduced from a duality relation with the Richardson-Gaudin (s-wave) pairing model, and associated to this there exists an exact Bethe…

The isotropic chemical shifts can be calculated either by full-electron configuration, or by hybrid functionals, which costs a large amount of computational resources. To save the time, DFT+U could be employed to calculate the isotropic…

The extended Hubbard model in the zero-bandwidth limit is studied. The effective Hamiltonian consists of (i) on-site $U$ interaction and intersite (ii) density-density interaction $W$ and (iii) Ising-like magnetic exchange interaction $J$…

The Hubbard model at temperatures above the N\'{e}el transition, despite being a paramagnet, can exhibit rich physics due to the interplay of Fermi surface, on-site interaction $U$ and thermal fluctuations. Nevertheless, the understanding…

The nuclear-electronic orbital (NEO) method is a well-established approach for treating nuclei quantum mechanically in molecular systems beyond the usual Born-Oppenheimer approximation. In this work, we present a strategy to implement the…

In dynamical mean-field theory, the correlations between electrons are assumed to be purely local. The dual fermion approach provides a systematic way of adding non-local corrections to the dynamical mean-field theory starting point.…

We study the extended Hubbard model (EHM) with both onsite Hubbard interaction and the intersite density-density interaction between nearest-neighbors using the standard Hartree mean-field approximation (MFA) on the Bethe lattice. We found…

We review recent results on the properties of materials with correlated electrons obtained within the LDA+DMFT approach, a combination of a conventional band structure approach based on the local density approximation (LDA) and the…

While the traditional local-density approximation (LDA) cannot describe Mott insulators, {\it ab-initio} determination of the Hubbard $U$, for example, limits LDA-plus dynamical mean field theory (DMFT) approaches. Here, we attempt to…

A one-dimensional model of interacting electrons with on-site $U$, nearest-neighbor $V$, and correlated-hopping interaction $T^{\ast}$ is studied at half-filling using the continuum-limit field theory approach. The ground state phase…

Strong correlation effects, which are often associated to the approach to a Mott insulating state, in some cases may be observed even far from half-filling. This typically happens whenever the inter-site Coulomb repulsion induces a tendency…

Motivated by the recent experimental evidence of commensurate surface CDW in Pb/Ge(111) and Sn/Ge(111) $\sqrt{3}$-adlayer structures, as well as by the insulating states found on K/Si(111):B and SiC(0001), we have investigated the role of…

HfO$_2$-based ferroelectrics have emerged as promising materials for advanced nanoelectronics, with their robust polarization and silicon compatibility making them ideal for high-density, non-volatile memory applications. Oxygen vacancies,…

Site-occupation embedding theory (SOET) is an alternative formulation of density-functional theory (DFT) for model Hamiltonians where the fully-interacting Hubbard problem is mapped, in principle exactly, onto an impurity-interacting…

Approximate semi-local density functional theory (DFT) is known to underestimate surface formation energies yet paradoxically overbind adsorbates on catalytic transition-metal oxide surfaces due to delocalization error. The low-cost DFT+U…

Standard flavors of density-functional theory (DFT) calculations are known to fail in describing anions, due to large self-interaction errors. The problem may be circumvented by using localized basis sets of reduced size, leaving no…

We present a comparative electronic structure study using DFT and various beyond-DFT (DFT+$U$, $G_0W_0$, DFT+DMFT) methods for ferromagnetic Iron (Fe) to find better approach for describing the spectral properties of correlated magnetic…

We study intersite electron correlations in the half-filled Hubbard model on square lattices with periodic and open boundary conditions by means of a real-space dual fermion approach. By calculating renormalization factors, we clarify that…