Related papers: First-principles Hubbard parameters with automated…
Titanium dioxide (TiO$_2$) presents a long-standing challenge for approximate Kohn-Sham density-functional theory (KS-DFT), as well as to its Hubbard-corrected extension, DFT+$U$. We find that a previously proposed extension of…
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+$U$'.…
The strong boundary normalized condition of wavefunction for fully occupied semicore 3d orbitals leads the linear response DFT+U on such metal oxide to have an insurmountable obstacle in Hubbard U determination. We treated the orbital…
We present the exact solution of the one-dimensional extended Hubbard model in the atomic limit within the Green's function and equation of motion formalism. We provide a comprehensive and systematic analysis of the model by considering all…
Large-scale applications of energy density functional (EDF) methods depend on fast and reliable algorithms to solve the associated non-linear self-consistency problem. When dealing with large single-particle variational spaces, existing…
We have performed a systematic first-principles investigation to calculate the structural, electronic, and magnetic properties of PbCrO$_{3}$, CrPbO$_{3}$ as well as their equiproportional combination. The local density approximation…
From configuration interaction (CI) ab initio calculations, we derive an effective two-orbital extended Hubbard model based on the gerade (g) and ungerade (u) molecular orbitals (MOs) of the charge-transfer molecular conductor (TTM-TTP)I_3…
Novel halide perovskites with improved stability and optoelectronic properties can be designed via composition engineering at cation and/or anion sites. Data-driven methods, especially high-throughput first principles computations and…
The ab initio computational method known as Hubbard-corrected density functional theory (DFT+$U$) captures well ground electronic structures of a set of solids that are poorly described by standard DFT alone. Since lattice dynamical…
We calculate ground-state energies and density distributions of Hubbard superlattices characterized by periodic modulations of the on-site interaction and the on-site potential. Both density-matrix renormalization group and…
A simple yet paradigmatic model for the interplay of strong electronic correlations and geometric frustration is the triangular lattice Hubbard model. Recently it was proposed that moir\'e structures of transition metal dichalcogenides can…
We start from the polynomic interatomic potentials introduced by Wojde{\l} et al. [J. Phys. Condens. Matt. 25, 305401(2013)] and take advantage of one of their key features -- namely, the linear dependence of the energy on the potential's…
We calculate the parameters of the recently-derived many-channel Hubbard model that is predicted to describe ultracold nonreactive molecules in an optical lattice, going beyond the approximations used in Do\c{c}aj \textit{et al.}~[Phys.…
In this study, we present a systematic comparison of various approaches within the constrained random-phase approximation (cRPA) for calculating the Coulomb interaction parameter $U$. While defining the correlated space is straightforward…
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…
In this work we introduce one dimensional multi-component Hubbard model of 1/r hopping and U on-site energy. The wavefunctions, the spectrum and the thermodynamics are studied for this model in the strong interaction limit $U=\infty$. In…
First-principles calculation has led to significant discoveries in materials science. Half heusler (HH) alloys, which are potential thermoelectric materials have demonstrated significant improvements in thermoelectric performance owing to…
In terms of electron processes, the 1D Hubbard model is a nonperturbative problem. That renders the description in terms of electron scattering of the microscopic processes that control the model properties a very difficult task. In this…
We develop a unified continuum modeling framework for viscous fluids and hyperelastic solids using the Gibbs free energy as the thermodynamic potential. This framework naturally leads to a pressure primitive variable formulation for the…
We explore quantitative descriptors that herald when a many-particle system in $d$-dimensional Euclidean space $\mathbb{R}^d$ approaches a hyperuniform state as a function of the relevant control parameter. We establish quantitative…