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Using a linear combination of atomic orbitals approach, we report a systematic comparison of various Density Functional Theory (DFT) and hybrid exchange-correlation functionals for the prediction of the electronic and structural properties…
During the last decade, ab initio methods to calculate electronic structure of materials based on hybrid functionals are increasingly becoming widely popular. In this Letter, we show that, in the case of small gap transition metal oxides,…
The electronic friction-Langevin dynamics (EF-LD) offers a simplified framework for describing nonadiabatic effects at metal surfaces, particularly in electrochemical and molecular electronic applications. We investigate the electronic…
We estimate the prediction sensitivity with respect to Hartree-Fock exchange in approximate density functionals for representative Fe(II) and Fe(III) octahedral complexes. Based on the observation that the range of parameters spanned by the…
The interface between a heavy electron coherent metallic phase and an incoherent normal metal phase is discussed. The Fermi momentum mismatch between the two phases causes the carriers to scatter at the interface. The interface conductance…
Density functionals with a range-separated treatment of the exchange energy are known to improve upon their semilocal forerunners and fixed-fraction hybrids. The conversion of a given semilocal functional into its short-range analog is not…
The energy density functional (EDF) method is very widely used in nuclear physics, and among the various existing functionals those based on the relativistic Hartree (RH) approximation are very popular because the exchange contributions…
The ab initio computational method known as Hubbard-corrected density functional theory (DFT+$U$) captures well ground electronic structures of a set of solids that are poorly described by standard DFT alone. Since lattice dynamical…
We study the tunneling density of states (DOS) in an interacting disordered three-dimensional metal and calculate its energy dependence in the quasiballistic regime, for the deviation from the Fermi energy, $E-E_F$, exceeding the elastic…
Hybrid density functionals, which replaces a fraction of density functional theory (DFT) exchange with exact Hartree-Fock (HF) exchange, have been used to study the structural, magnetic, and electronic properties of delta-Plutonium. The…
We study a three-dimensional Anderson-Hubbard model under the coexistence of short-range interaction and diagonal disorder within the Hartree-Fock approximation. We show that the density of states at the Fermi energy is suppressed in the…
Quantum phase transitions of metals involve changes in the Fermi surface, and can be divided into three categories. The first two categories involve symmetry breaking, and lead to a deformation or reconstruction of the Fermi surface. The…
Electron transfer with changing occupation in the 4f subshell poses a considerable challenge for quantitative predictions in quantum chemistry. Using the example of cerium oxide, we identify the main deficiencies of common…
We present a unified, global perspective on the magnetic properties of strongly disordered electronic systems, with special emphasis on the case where the ground state is metallic. We review the arguments for the instability of the…
(Screened) hybrid functionals are being used more and more for solid-state calculations. Usually the fraction alpha of Hartree-Fock exchange is kept fixed during the calculation, however there is no single (universal) value for alpha which…
We formulate a general theory of the dielectric response of a lattice with a structural transition and a polarization instability due to a soft-optic mode coupled to low energy electronic excitations by the electromagnetic fields. the…
The accuracy of bulk property predictions in density functional theory (DFT) calculations depends on the choice of exchange-correlation functional. While the Perdew-Burke-Ernzerhof (PBE) functional systematically overestimates lattice…
The ground states of the actinides and their compounds continue to be matters of considerable controversies. Experimentally, Americium-I (Am-I) is a non-magnetic dhcp metal whereas theoretically an anti-ferromagnetic ground state is…
We revisit the Hartree-Fock (HF) calculation for the uniform electron gas, or jellium model, whose predictions -- divergent derivative of the energy dispersion relation and vanishing density of states (DOS) at the Fermi level -- are in…
We evaluate the accuracy of electron densities and quasiparticle energy gaps given by hybrid functionals by directly comparing these to the exact quantities obtained from solving the many-electron Schrodinger equation. We determine the…