Related papers: Optimizing the $U_{eff}$ value for DFT+U calculati…

Approximate semi-local density functional theory (DFT) is known to underestimate surface formation energies yet paradoxically overbind adsorbates on catalytic transition-metal oxide surfaces due to delocalization error. The low-cost DFT+U…

The dual-fermion approach provides a formally exact prescription for calculating properties of a correlated electron system in terms of a diagrammatic expansion around dynamical mean-field theory (DMFT). Most practical implementations,…

The convergence to the self-consistency in the dynamical-mean-field-theory (DMFT) calculations for models of correlated electron systems can be significantly accelerated by using an appropriate mixing of hybridization functions which are…

Multinucleon transfer mechanism in the collision of ${}^{238}\text{U}+{}^{238}\text{U}$ system is investigated at $E_\text{c.m.} =833$ MeV in the framework of the quantal diffusion description based on the stochastic mean-field approach…

Dynamical correlations and non-local contributions beyond static mean-field theories are of fundamental importance for describing the electronic structure of correlated metals. Their effects are usually described with many-body approaches…

Band alignment between two materials is of fundamental importance for multitude of applications. However, density functional theory (DFT) either underestimates the bandgap - as is the case with local density approximation (LDA) or…

Relativistic $^{238}$U+$^{238}$U collisions have recently been used to extract the quadrupole shape of $^{238}$U. In this study, we employ state-of-the-art three-dimensional (3D) lattice covariant density functional theory (CDFT) with…

In positive muon spin rotation and relaxation spectroscopy it is becoming nowadays customary to take advantage of Density Functional Theory (DFT) based computational methods to aid the experimental data analysis. DFT aided muon site…

We calculate the renormalized parameters for the quasiparticles and their interactions for the Hubbard model in the paramagnetic phase as deduced from the low energy Fermi liquid fixed point using the results of a numerical renormalization…

19F isotropic chemical shifts for alkali, alkaline earth and rare earth of column 3 basic fluorides are measured and the corresponding isotropic chemical shieldings are calculated using the GIPAW method. When using PBE exchange correlation…

The present work reports results from systematic multiconfiguration Dirac-Hartree-Fock calculations of electronic isotope shift factors for a set of transitions between low-lying states in neutral aluminium. These electronic quantities…

The dual boson approach [Ann. Phys. 327, 1320 (2012)] provides a means to construct a diagrammatic expansion around the extended dynamical mean-field theory (EDMFT). In this paper, we present the numerical implementation of the approach and…

The predictive accuracy of popular extensions to density-functional theory (DFT) such as DFT+U and DFT plus dynamical mean-field theory (DFT+DMFT) hinges on using realistic values for the screened Coulomb interaction U. Here, we present a…

Density functional theory was used to study the nonmagnetic (NM) and ferromagnetic (FM) phases of face-centered cubic cerium. Functionals of four levels of approximations for the exchange-correlation energy were used: LDA, PBE, LDA/PBE+$U$,…

Using a computationally inexpensive frozen phonon approach we have developed a technique which can be used to screen large unit cell materials and systems for enhanced superconducting critical temperatures. The method requires only density…

Using density functional theory (DFT) and linear response approaches, we compute the on-site Hubbard interaction $U$ of elemental Terbium (Tb) metal in the pressure range $\sim 0-65$ GPa. The resulting first-principles $U$ values with…

We use the nuclear density functional theory to determine nuclear electric quadrupole and magnetic dipole moments in all one-particle and one-hole neighbours of eight doubly magic nuclei. We align angular momenta along the intrinsic…

Background: The study of deep-inelastic reactions of nuclei provide a vehicle to investigate nuclear transport phenomena for a full range of equilibration dynamics. These inquires provide us the ingredients to model such phenomena and help…

Diagrammatic perturbation theory is a powerful tool for the investigation of interacting many-body systems, the self-energy operator $\Sigma$ encoding all the variety of scattering processes. In the simplest scenario of correlated electrons…

We demonstrate the possibility to use UDEFT (Uniform Driven Equilibrium Fourier Transform) technique in order to improve the sensitivity and the quantification of one-dimensional ${}^{29}$Si NMR experiments under Magic-Angle Spinning (MAS).…