Related papers: Structural, electronic, and thermodynamic properti…
Correlated band theory implemented as a combination of density functional theory with exact diagonalization [DFT+U(ED)] of the Anderson impurity term with Coulomb repulsion $U$ in the open 14-orbital $5f$ shell is applied to UTe$_2$. The…
We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. In what amounts to be the simplest…
Degenerate Fermi gases of atoms near a Feshbach resonance show universal thermodynamic properties, which are here calculated with the geometry of thermodynamics, and the thermodynamic curvature $R$. Unitary thermodynamics is expressed as…
We present results for the electronic structure of alpha uranium using a recently developed quasiparticle self-consistent GW method (QSGW). This is the first time that the f-orbital electron-electron interactions in an actinide has been…
The availability of ab initio electronic calculations and the concomitant techniques for deriving the corresponding lattice dynamics have been profusely used for calculating thermodynamic and vibrational properties of semiconductors, as…
Thermodynamic and electronic properties are obtained for a lattice-gas model fluid with self-consistent, partial, occupation of its sites; the self consistency consists in obtaining ionic configurations from grand-canonical Monte Carlo…
The electronic energy structures and magnetic properties of layered superconductors $R$Ni$_2$B$_2$C, $R$Fe$_4$Al$_8$ and FeSe are systematically studied, by using the density functional theory (DFT). The calculations allowed us to reveal a…
We investigate a lattice model representing a granular gas in a thin channel. We deduce the hydrodynamic description for the model from the microscopic dynamics in the large system limit, including the lowest finite-size corrections. The…
We report on the electronic structure, density of states and transmission properties of the periodic one-dimensional Tight-Binding (TB) lattice with a single orbital per site and nearest-neighbor interactions, with a generic unit cell of…
We introduce a temperature-dependent parameterization in the modified embedded-atom method and combine it with molecular dynamics to simulate the diverse physical properties of the \delta - and \epsilon - phases of elemental plutonium. The…
We suggest to include the density of electron charge explicitly in the electron potential of density functional theory, rather than implicitly via exchange-correlation functionals. The advantages of the approach are conceptual and…
The chemical flexibility of the $RM_6X_6$ stoichiometry, where an $f$-block element is intercalated in the CoSn structure type, allows for the tuning of flatbands associated with kagome lattices to the Fermi level and for emergent phenomena…
The properties of hydrogen at warm dense matter (WDM) conditions are of high importance for the understanding of astrophysical objects and technological applications such as inertial confinement fusion. In this work, we present extensive…
We use density functional theory (DFT) calculations to study the lattice vibrations and electronic properties of the correlated metal LaNiO$_3$. To characterize the rhombohedral to cubic structural phase transition of perovskite LaNiO$_3$,…
We present an \emph{Effective Static Approximation} (ESA) to the local field correction (LFC) of the electron gas that enables highly accurate calculations of electronic properties like the dynamic structure factor $S(q,\omega)$, the static…
Understanding the dynamic properties of the uniform electron gas (UEG) is important for numerous applications ranging from semiconductor physics to exotic warm dense matter. In this work, we apply the maximum entropy method (MEM), as…
We study the finite-temperature thermodynamics of a unitary Fermi gas. The chemical potential, energy density and entropy are given analytically with the quasi-linear approximation. The ground state energy agrees with previous theoretical…
The uniform electron gas and the hydrogen atom play fundamental roles in condensed matter physics and quantum chemistry. The former has an infinite number of electrons uniformly distributed over the neutralizing positively-charged…
We study strongly correlated Hubbard systems extended to symmetric $N$-component fermions. We focus on the intermediate-temperature regime between magnetic superexchange and interaction energy, which is relevant to current ultracold…
The electronic and geometric properties of bulk fcc delta-plutonium and the quantum size effects in the surface energies and the work functions of the (001) ultra thin films (UTF) up to 7 layers have been investigated with periodic density…