Related papers: Structural, electronic, and thermodynamic properti…
An oversight of some previous density functional calculations of the band gaps of wurtzite and cubic InN and of wurtzite GaN by Rinke et al. [Appl. Phys. Lett. 89,161919, 2006] led to an inaccurate and misleading statement relative to…
The design of uranium-based thermoelectric materials presents a novel and intriguing strategy for directly converting nuclear heat into electrical power. Using high-level first-principles approach combined with accurate solution of…
The theoretical formalism of the local density approximation (LDA) to density functional theory (DFT) has been used to study the electronic and geometric structures of SimCn (1<=m, n<=4;n<=m) clusters. An all electron 6-311++G** basis set…
We solve the Schr\"odinger equation for a charged particle in the non-uniform magnetic field by using the Nikiforov-Uvarov method. We find the energy spectrum and the wave function, and present an explicit relation for the partition…
The aim of this review article is to assess the descriptive capabilities of the Hubbard-rooted LDA+U method and to clarify the conditions under which it can be expected to be most predictive. The paper illustrates the theoretical foundation…
Magnetic and electronic properties of the Hubbard model on the Bethe and fcc lattices in infinite dimensions have been investigated numerically on the basis of the dynamical coherent potential approximation (CPA) theory combined with the…
We consider the spectral and dynamical properties of quantum systems of $n$ particles on the lattice $\Z^d$, of arbitrary dimension, with a Hamiltonian which in addition to the kinetic term includes a random potential with iid values at the…
The dielectric response and structural properties of finite-temperature electron liquids are central to accurately describing the physical behavior of electronic systems. This study presents a robust analytical model for the static…
Uranium 5f electrons often yield heavy-fermion behavior via Kondo screening. However, the pronounced bad-metallic transport of uranium mononitride (UN) defies an incoherent Kondo explanation. Using density-functional theory combined with…
We use harmonically trapped systems to find the leading gradient corrections of the supefluid local density approximation (SLDA) - a density functional theory (DFT) describing the unitary Fermi gas (UFG). We find the leading order…
The electronic structure of the monoclinic structure of Fe$_3$O$_4$ is studied using both the local density approximation (LDA) and the LDA+$U$. The LDA gives only a small charge disproportionation, thus excluding that the structural…
Drawing on experimental data for baryon resonances, Hamiltonian effective field theory (HEFT) is used to predict the positions of the finite-volume energy levels to be observed in lattice QCD simulations of the lowest-lying $J^P=1/2^-$…
We discuss physical properties of strongly correlated electron states for a linear chain obtained with the help of the recently proposed new method combining the exact diagonalization in the Fock space with an ab initio readjustment of the…
We investigated the lattice dynamics of the unconventional superconductor LiFeAs using inelastic neutron scattering experiments and density-functional theory (DFT) calculations. By comparing the neutron scattering intensities with…
We present here the first-principles dynamical CPA (coherent potential approximation) combined with the tight-binding LMTO LDA+U method towards quantitative calculations of the electronic structure and magnetism at finite temperatures in…
The design of novel cathode materials for Li-ion batteries would greatly benefit from accurate first-principles predictions of structural, electronic, and magnetic properties as well as intercalation voltages in compounds containing…
We perform systematic density functional theory (DFT) calculations to assess the performance of various exchange-correlation potentials $V_{xc}$ in describing the chalcogenide GaM$_4$Q$_8$ lacunar spinels (M=Mo, V, Nb, Ta; Q=S, Se). We…
The self-consistent charge density functional tight-binding (DFTB) theory is a useful tool for realizing the electronic structures of large molecular complex systems. In this study, we analyze the electronic structure of C61, formed by…
Plutonium dihydride and trihydride show strikingly similar crystal structures when viewed as close-packed Pu planes with ABC and AB stacking, respectively. The similarity serves as a framework for density functional theory (DFT)…
The most recent parametrizations D1S, D1N and D1M of the Gogny energy density functional are used to describe fission in the isotopes $^{232-280}$ U. Fission paths, collective masses and zero point quantum corrections, obtained within the…