相关论文: Self-consistent on-site and inter-site Hubbard par…

It turns out that the ground states of some systems are symmetry-broken states in which some property is not symmetrically distributed. In the case of strongly correlated electron systems, that were studied by the DFT+U method, researchers…

The existence of band gaps in Mott insulators such as perovskite oxides with partially filled 3d shells has been traditionally explained in terms of strong, dynamic inter-electronic repulsion codified by the on-site repulsion energy U in…

We introduce an analytical framework to calculate the values of key observables in a strongly disordered discrete time crystal (DTC) without fitting parameter. The perturbatively obtained closed-form formulae show quantitative agreement…

The magnetic, noncollinear parametrization of Dudarev's DFT+$U$ method is generalized to fully-relativistic ultrasoft pseudopotentials. We present the definition of the DFT+$U$ total energy functional, and the calculation of forces and…

We report the emergence or broadening of exotic magnetic metallic phases upon explicit breaking of $SU(2)$ symmetry by introduction of mass imbalance in a variant of Hubbard model, known as the ionic Hubbard model in the presence of…

Several methods have been developed to improve the predictions of density functional theory (DFT) in the case of strongly correlated electron systems. Out of these approaches, DFT+$U$, which corresponds to a static treatment of the local…

We present the implementation of the Hubbard ($U$) and Hund ($J$) corrected Density Functional Theory (DFT+$U$+$J$) functionality in the Quickstep program, which is part of the CP2K suite. The tensorial and L\"owdin subspace representations…

The LDA+U method is widely used to study the properties of realistic solids with strong electron correlations. One of its main shortcomings is that it does not provide direct access to the temperature dependence of material properties such…

We study the Hubbard model at half band-filling on a Bethe lattice with infinite coordination number in the paramagnetic insulating phase at zero temperature. We use the dynamical mean-field theory (DMFT) mapping to a single-impurity…

In this article, we use hybrid density functional (HSE06) to study the crystal and electronic structures and optical properties of well known phase change memory material $\mathrm{Ge_{2}Sb_{2}Te_{5}}$. We calculate the structural…

The structural and electronic properties of zinc-blende (ZB) GaAs were calculated within the framework of plane wave density-functional theory (DFT) code JDFTx by using Becke 86 in 2D and PBE exchange correlation functionals from libXC. The…

We present a first-principles methodology, within the context of linear-response theory, that greatly facilitates the perturbative study of physical properties of metallic crystals. Our approach builds on ensemble density-functional theory…

Standard density functional approximations often give questionable results for odd-electron radical complexes, with the error typically attributed to self-interaction. In density corrected density functional theory (DC-DFT), certain classes…

Predictions of observable properties by density-functional theory calculations (DFT) are used increasingly often in experimental condensed-matter physics and materials engineering as data. These predictions are used to analyze recent…

In this work we study the two-orbital Hubbard model on a square lattice in the presence of hybridization between nearest-neighbor orbitals and a crystal-field splitting. We use a highly reliable numerical technique based on the density…

Systematically studying the crystal, magnetic, and electronic structures of PuGa3 with density functional theory (DFT) reveals the entanglement of the three types of structure. Magnetic structure affects the energy more strongly than…

High-performance batteries, heterogeneous catalysts and next-generation photovoltaics often centrally involve transition metal oxides (TMOs) that undergo charge or spin-state changes. Demand for accurate DFT modeling of TMOs has increased…

This paper constraints dynamic dark energy equation of state (EoS) parameters using the type Ia supernovae from Union 2.1 dataset. The paper also discusses the dependency of dynamic dark energy EoS parameters on the chosen or assumed value…

We extend the range-separated double-hybrid RSH+MP2 method [J. G. Angyan et al., Phys. Rev. A 72, 012510 (2005)], combining long-range HF exchange and MP2 correlation with a short-range density functional, to a fully self-consistent version…

A degenerate perturbation $k\cdot p$ approach for effective mass calculations is implemented in the all-electron density functional theory (DFT) package WIEN2k. The accuracy is tested on major group IVA, IIIA-VA, and IIB-VIA semiconductor…