Related papers: Exploring DFT$+U$ parameter space with a Bayesian …
The exchange-correlation (XC) functional in density functional theory is used to approximate multi-electron interactions. A plethora of different functionals is available, but nearly all are based on the hierarchy of inputs commonly…
Transition-metal compounds represent a fascinating playground for exploring the intricate relationship between structural distortions, electronic properties, and magnetic behaviour, holding significant promise for technological…
The correlated motion of electrons in multi-orbital metallic ferromagnets is investigated in terms of a realistic Hubbard model with {\cal N}-fold orbital degeneracy and arbitrary intra- and inter-orbital Coulomb interactions U and J using…
We present first principles calculations of the dynamic susceptibility in strained and doped ferromagnetic MnBi using time-dependent density functional theory. In spite of being a metal, MnBi exhibits signatures of strong correlation and a…
The electronic structure and magnetic properties of a single Fe adatom on a CuN surface have been studied using density functional theory in the local spin density approximation (LSDA), the LSDA+U approach and the local density…
In this study the common least-squares minimization approach is compared to the Bayesian updating procedure. In the content of material parameter identification the posterior parameter density function is obtained from its prior and the…
The electronic and magnetic properties of many strongly-correlated systems are controlled by a limited number of states, located near the Fermi level and well isolated from the rest of the spectrum. This opens a formal way for combining the…
Since in DFT+U there are multiple self-consistent electronic solutions, the so called metastable states, the elastic constants computed from stress-vs-strain will be incorrect if some of the strained configurations fall into a different…
Approximate density functional theory (DFT) suffers from many-electron self- interaction error, otherwise known as delocalization error, that may be diagnosed and then corrected through elimination of the deviation from exact piecewise…
The magnetic phase diagrams of models for quasi one-dimensional compounds belonging to the iron-based superconductors family are presented. The five-orbital Hubbard model and the real-space Hartree-Fock approximation are employed,…
We present and discuss results of a density functional theory (DFT) study of a perfect UO2 crystals and He atoms in octahedral interstitial positions. We have calculated basic bulk crystal properties and He incorporation energies into the…
We present a metric-space approach to quantify the performance of density-functional approximations for interacting many-body systems and to explore the validity of the Hohenberg-Kohn-type theorem on fermionic lattices. This theorem…
The recent discovery of superconductivity under high pressure in the ladder compound BaFe$_2$S$_3$ has opened a new field of research in iron-based superconductors with focus on quasi one-dimensional geometries. In this publication, using…
We assess the performance of recent density functionals for the exchange-correlation energy of a nonmolecular solid, by applying accurate calculations with the GAUSSIAN, BAND, and VASP codes to a test set of 24 solid metals and non-metals.…
We implemented a rotationally-invariant Hubbard U extension to density-functional theory in the Car-Parrinello molecular dynamics framework, with the goal of bringing the accuracy of the DFT+U approach to finite-temperature simulations,…
The dimerized one-dimensional Hubbard model is studied in the framework of lattice density-functional theory (LDFT). The single-particle density matrix gamma_{ij} with respect to the lattice sites is considered as basic variable. The…
We present the WCCR10 data set of ten ligand dissociation energies of large cationic transition metal complexes for the assessment of approximate exchange--correlation functionals. We analyze nine popular functionals, namely BP86, BP86-D3,…
The modified Becke-Johnson meta-GGA potential of density functional theory has been shown to be the best exchange-correlation potential to determine band gaps of crystalline solids. However, it cannot be consistently used for the electronic…
The Hubbard model provides a test bed to investigate the complex behaviour arising from electron-electron interaction in strongly-correlated systems and naturally emerges as the foundation model for lattice density functional theory (DFT).…
First principles approaches have revolutionized our ability in using computers to predict, explore and design materials. A major advantage commonly associated with these approaches is that they are fully parameter free. However, numerically…