Related papers: Double Counting in LDA+DMFT - The Example of NiO

To study digital Mott insulator LaTiO3 and band insulator SrTiO3 interfaces, we apply correlated band theory (LDA+U) to (n,m) multilayers, 1<n,m<9. If the on-site repulsion on Ti is large enough to model the magnetic insulating behavior of…

The DFT-1/2 method in density functional theory [L. G. Ferreira et al., Phys. Rev. B 78, 125116 (2008)] aims to provide accurate band gaps at the computational cost of semilocal calculations. The method has shown promise in a large number…

The sensitivity of Density Functional Theory plus Dynamical Mean Field Theory calculations to different constructions of the correlated orbitals is investigated via a detailed comparison of results obtained for the quantum material…

A method is presented for calculating binding energies and other properties of extended interacting systems using the projected density of transitions (PDoT) which is the probability distribution for transitions of different energies…

We investigate the effect of tuning the phonon energy on the correlation effects in models of electron-phonon interactions using DMFT. In the regime where itinerant electrons, instantaneous electron-phonon driven correlations and static…

Calculations of formation energies and charge transition levels of defects routinely rely on density functional theory (DFT) for describing the electronic structure. Since bulk band gaps of semiconductors and insulators are not well…

We expose the relevance of double occupancy conservation symmetry in application of the Hubbard-I approach to strongly correlated electron systems. We propose the utility of a composite method, viz. the Hubbard-I method in conjunction with…

In a recent communication, Weber and co-workers presented a surprising study on charge-localization effects in the N,N'-dimethylpiperazine (DMP+) diamine cation to provide a stringent test of density functional theory (DFT) methods. Within…

In this study, we evaluate the predictive power of density functional theory (DFT) for the magnetic properties of MnBi\(_2\)Te\(_4\) (MBT), an intrinsically magnetic topological insulator with potential applications in spintronics and…

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…

Chiral EFT yields singular potentials that require regularization and renormalization when implemented in a dynamical equation such as the Lippmann--Schwinger equation. We employ two different approaches, renormalization with contact terms…

We carry out a first-principles atomistic study of the electronic mechanisms of ligand binding and discrimination in the myoglobin protein. Electronic correlation effects are taken into account using one of the most advanced methods…

When a differential field $K$ having $n$ commuting derivations is given together with two finitely generated differential extensions $L$ and $M$ of $K$, an important problem in differential algebra is to exhibit a common differential…

We study quantum corrections to conductivity in a 2D system with a smooth random potential and strong spin-orbit splitting of the spectrum. We show that the interference correction is positive and down to the very low temperature can exceed…

An important question in the theory of double parton scattering is how to incorporate the possibility of the parton pairs being generated perturbatively via $1 \to 2$ splitting into the theory, whilst avoiding double counting with single…

We discuss the calculation of the double occupancy using Dynamical Mean-Field Theory (DMFT) in finite dimensions. The double occupancy can be determined from the susceptibility of the auxiliary impurity model or from the lattice…

We extend first-order multiconfigurational symmetry-adapted perturbation theory, SAPT(MC), [Hapka M. et al. JCTC, 2021, 17], to account for double-exchange effects, where up to two electron pairs are exchanged between interacting monomers.…

We present a generalization of the spin-fluctuation theory of magnetism which allows us to treat the full rotational invariance of the exchange interaction. The approach is formulated in terms of the local density approximation plus…

We construct and apply an exchange-correlation functional for the one-dimensional Hubbard model. This functional has built into it the Luttinger-liquid and Mott-insulator correlations, present in the Hubbard model, in the same way in which…

We have revisited the valence band electronic structure of NiO by means of hard x-ray photoemission spectroscopy (HAXPES) together with theoretical calculations using both the GW method and the local density approximation + dynamical…