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Energy functionals serve as the basis for different models and methods in quantum and classical many-particle physics. Arguably, one of the most successful and widely used approaches in material science at both ambient and extreme…
We introduced a new electron density n({\epsilon}) by projecting the spatial electron density n(r) onto the energy coordinate {\epsilon} defined with the external potential \upsion (r) of interest. Then, a density functional theory (DFT)…
This work builds a bridge between density functional theory (DFT) and model interpretations of Anderson's superexchange theory by constructing a $f$-$d$-$p$ model with DFT Wannier functions to enable a direct quantum many-body solution…
High-performance batteries, heterogeneous catalysts and next-generation photovoltaics often centrally involve transition metal oxides (TMOs) that undergo charge or spin-state changes. Demand for accurate DFT modeling of TMOs has increased…
Recent progress in the field of (time-independent) ensemble density-functional theory (DFT) for excited states are reviewed. Both Gross-Oliveira-Kohn (GOK) and $N$-centered ensemble formalisms, which are mathematically very similar and…
We report a comprehensive density functional theory (DFT) + $U$ study of the energetics of charged and neutral oxygen defects in both PuO$_{2}$ and $\alpha$-Pu$_{2}$O$_{3}$, and present a quantitative determination of the equilibrium…
Atomically-thin magnetic crystals have been recently isolated experimentally, greatly expanding the family of two-dimensional materials. In this Article we present an extensive comparative analysis of the electronic and magnetic properties…
The description of interacting many-electron systems in external magnetic fields is considered in the framework of the optimized effective potential method extended to current-spin-density functional theory. As a case study, a…
In this article, we propose an energy functional at the level of DFT+U+V that allows us to compute self-consistently the values of the on-site interaction, Hubbard U and Hund J, as well as the intersite interaction V. This functional…
We investigate the capability of density functional theory (DFT) to appropriately describe the spin susceptibility, $\chi_s$, and the intervalley electron-phonon coupling in Li$_x$ZrNCl. At low doping, Li$_x$ZrNCl behaves as a…
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,…
We present a comparative study of the spatial distribution of the spin density (SD) of the ground state of CuCl2 using Density Functional Theory (DFT), quantum Monte Carlo (QMC), and post-Hartree-Fock wavefunction theory (WFT). A number of…
Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…
Density functional theory (DFT) exploits an independent-particle-system construction to replicate the densities and current of an interacting system. This construction is used here to access the exact effective potential and bias of…
The existence of band gaps in Mott insulators such as perovskite oxides with partially filled 3d shells has been traditionally explained in terms of strong, dynamic inter-electronic repulsion codified by the on-site repulsion energy U in…
We study energetics and the nature of both homogeneous and mixed spin (MS) states in LaCoO$_3$ incorporating structural changes of the crystal volume expansion and the Co-O bond disproportionation (BD) during the spin-state transition using…
Transition-metal compounds (TMCs) with open-shell d-electrons are characterized by a complex interplay of lattice, charge, orbital, and spin degrees of freedom, giving rise to a diverse range of fascinating applications. Often exhibiting…
Interactions between rhenium impurities in silicon are investigated by means of the density functional theory (DFT) and the DFT+U scheme. All couplings between impurities are ferromagnetic except the Re-Re dimers which in the DFT method are…
Using density functional theory, we investigate fluctuations of the ground state energy of spin-polarized, disordered quantum dots in the metallic regime. To compare to experiment, we evaluate the distribution of addition energies and find…
The density functional theory (DFT) is used to investigate the mechanical properties of pure, fully hydrogenated, semi-hydrogenated, fully fluorinated, and semi-fluorinated germanene sheets, including Young's and bulk moduli, and plastic…