Related papers: LDA+DMFT approach to core-level spectroscopy: appl…
Strongly correlated transition-metal perovskite oxides pose a fundamental challenge for electronic-structure theory and for large-scale, data-driven materials discovery. While DFT+DMFT provides a quantitatively accurate description of such…
LDA+DMFT method in the framework of the iterative perturbation theory (IPT) with full LDA Hamiltonian without mapping onto the effective Wannier orbitals. We then apply this LDA+DMFT method to ferromagnetic bcc-Fe and fcc-Ni as a test of…
Using a combined local density functional theory (LDA-DFT) and quantum Monte Carlo (QMC) dynamic cluster approximation approach, the parameter dependence of the superconducting transition temperature Tc of several single-layer hole-doped…
We present an ab initio quantum theory of the metal-insulator transition in Ti$_2$O$_3$. The recently developed cluster LDA+DMFT scheme is applied to describe the many-body features of this compound. The conventional single site DMFT cannot…
We study the low temperature transport characteristics of a disordered metal in the presence of electron-electron interactions. We compare Hartree-Fock and dynamical mean field theory (DMFT) calculations to investigate the scattering…
The use of effective local Coulomb interactions that are dynamical, that is, frequency-dependent, is an efficient tool to describe the effect of long-range Coulomb interactions and screening thereof in solids. The dynamical character of the…
Adsorption of the molecule CO on metallic surfaces is an important unsolved problem in Kohn-Sham density functional theory (KS-DFT). We present a detailed study of carbon monoxide adsorption on fcc (111) surfaces of 3d, 4d and 5d metals…
Li$_2$MnO$_3$ is a key component of Li-excess layered cathodes of the form $(1-x),\mathrm{LiMO_2} + x,\mathrm{Li_2MnO_3}$ ($M$ = Mn, Ni, Co, \dots), yet its role in setting Li-ion transport limitations remains under debate. Here we combine…
In this paper, the structural, electronic and optical properties of tin-monoxide and the impact of Indium (In) doping into tin-monoxide are computed by Local Density Approximation (LDA) under density function theory (DFT) framework. The…
Kohn-Sham density functional theory (DFT) is the standard method for first-principles calculations in computational chemistry and materials science. More accurate theories such as the random-phase approximation (RPA) are limited in…
Accurate computational predictions of metal-organic frameworks (MOFs) and their properties is crucial for discovering optimal compositions and applying them in relevant technological areas. This work benchmarks density functional theory…
Electron correlation and long-range magnetic ordering have a significant impact on the electronic structure and physical properties of solids. Here, we investigate the electronic structure of ilmenite MnTiO$_{3}$ using room temperature…
Hematite $\alpha$-Fe$_2$O$_3$ is a $g$-wave altermagnetic material, which has an easy-axis phase and easy-plane weak ferromagnetic phase below and above Morin transition temperature, respectively. The presence of these phases renders it a…
The work presents the electronic structure, spin state and optical properties of TM-dinuclear molecules (TM = Cr, Mn, Fe, Co, and Ni) which was modelled according to the recently reported Pt$^{II}$-dinuclear complex…
Mean-field theories have proven to be efficient tools for exploring diverse phases of matter, complementing alternative methods that are more precise but also more computationally demanding. Conventional mean-field theories often fall short…
Broadly speaking, the calculation of core spectra such as electron energy loss spectra (EELS) at the level of density functional theory (DFT) usually relies one of two approaches: conceptually more complex but computationally efficient…
We investigate the Mott transition using a cluster extension of dynamical mean field theory (DMFT). In the absence of frustration we find no evidence for a finite temperature Mott transition. Instead, in a frustrated model, we observe…
The ground X1{\Sigma}+ state potential energy curve (PEC) and dipole moment curve (DMC) of CO molecule have been revisited within the framework of the relativistic coupled-cluster approach, which incorporates non-perturbative single,…
We introduce new and robust decompositions of mean-field Hartree-Fock (HF) and Kohn-Sham density functional theory (KS-DFT) relying on the use of localized molecular orbitals and physically sound charge population protocols. The new…
We report measurement of the valence-to-core (VTC) region of the K-shell x-ray emission spectra from several Zn and Fe inorganic compounds, and their critical comparison with several existing theoretical treatments. We find generally good…