Related papers: Bridging constrained random-phase approximation an…

Accurate computational predictions of band gaps are of practical importance to the modeling and development of semiconductor technologies, such as (opto)electronic devices and photoelectrochemical cells. Among available electronic-structure…

The Random Phase Approximation (RPA) for total energies has previously been shown to provide a qualitatively correct description of static correlation in molecular systems, where density functional theory (DFT) with local functionals are…

In the realm of quantum chemistry, the accurate prediction of electronic structure and properties of nanostructures remains a formidable challenge. Density Functional Theory (DFT) and Density Matrix Renormalization Group (DMRG) have emerged…

Constrained density functional theory (cDFT) is a versatile electronic structure method that enables ground-state calculations to be performed subject to physical constraints. It thereby broadens their applicability and utility. Automated…

The atomistic Hubbard interaction U, representing the on-site Coulomb repulsion, serves as a pivotal parameter in theoretical models describing of correlated systems, yet its precise experimental determination especially in moir\'e systems…

Range-separated methods combining a short-range density functional with long-range random phase approximations RPAs with or without exchange response kernel are tested on rare-gas dimers and the S22 benchmark set of weakly interacting…

Recalling that the rotating wave approximation (RWA) is only valid in the weak coupling regimes, the purpose of this paper is to study the Hamiltonian dynamics describing the full quantum mechanical approach of the interaction between…

We present a method to obtain response functions in the random phase approximation (RPA) based on a residual interaction described in terms of Landau parameters with central plus tensor contributions. The response functions keep the…

Calculations combining density functional theory (DFT) and dynamical mean-field theory (DMFT) for transition metal (TM) oxides and similar compounds usually focus on improving the description of the TM $d$ states. Here, we emphasize the…

The description of realistic strongly correlated systems has recently advanced through the combination of density functional theory in the local density approximation (LDA) and dynamical mean field theory (DMFT). This LDA+DMFT method is…

The generalized Hubbard model is an important theoretical model for modeling strongly correlated materials. To be able to theoretically predict the properties of the materials, the model requires Hubbard's $U$ and Hund's $J$ parameter that…

Covariant density functional theory, in the framework of self-consistent Relativistic Mean Field (RMF) and Relativistic Random Phase approximation (RPA), is for the first time applied to axially deformed nuclei. The fully self-consistent…

A linear-response method to calculate the effective Coulomb interaction ($U$) between closed-shell localized electrons is suggested and applied to the $3d$ closed-shell systems (Cu, Zn, and ZnO) based on plane-wave basis density-functional…

The fabrication, utilisation, and efficiency of quantum technologies rely on a good understanding of quantum thermodynamic properties. Many-body systems are often used as hardware for these quantum devices, but interactions between…

We develop a self-consistent first-principles framework for determining the screened Coulomb interaction strength (U) based on constrained dynamical mean-field theory (cDMFT). Unlike conventional approaches, this method incorporates…

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…

The accurate computation of non-linear optical properties (NLOPs) in large polymers requires accounting for electronic correlation effects with a reasonable computational cost. The Random Phase Approximation (RPA) used in the adiabatic…

First-principles Hubbard-corrected approximate density-functional theory (DFT+U) is a low-cost, potentially high throughput method of simulating materials, but it has been hampered by empiricism and inconsistent band-gap correction in…

Using extended dynamical mean-field theory and its combination with the $GW$ approximation, we compute the phase diagrams and local spectral functions of the single-band extended Hubbard model on the square and simple cubic lattices,…

We present an approach to parameterize DFT+$U$+$V$ from hybrid-functional calculations using Wannier-function projections. The method constructs a common localized Wannier basis for both semilocal DFT and hybrid-functional calculations,…