Related papers: Quasi-non-local gradient-level exchange-correlatio…
Semi-local density functionals for the exchange-correlation energy of electrons are extensively used as it produce realistic and accurate results for finite and extended systems. The choice of techniques play crucial role in constructing…
We have observed interaction effects in the differential conductance $G$ of short, disordered metal bridges in a well-controlled non-equilibrium situation, where the distribution function has a double Fermi step. A logarithmic scaling law…
We construct a generalized-gradient approximation for the exchange-energy density of finite two-dimensional systems. Guided by non-empirical principles, we include the proper small-gradient limit and the proper tail for the exchange-hole…
Careful extrapolation of atomic correlation energies suggests that $E_c$ tends to $-AZ\log{Z} + BZ$ as $Z$ tends to infinity, where $Z$ is the atomic number, $A$ is known, and $B$ is about 38 milliHartrees. The coefficients roughly agree…
As a continuation of a previous work [B. Horv\'ath et al., Phys. Rev. B {\bf 82}, 165129 (2010)], here we extend the so-called Fluctuation Exchange Approximation (FLEX) to study the non-equilibrium singlet-triplet transition. We show that,…
A spin angular gradient approximation for the exchange correlation magnetic field in the density functional formalism is proposed. The usage of such corrections leads to a consistent spin dynamical approach beyond the local approximation.…
We present a new nonempirical density functional generalized gradient approximation (GGA) that gives significant improvements for lattice constants, crystal structures, and metal surface energies over the most popular Perdew-Burke-Ernzerhof…
Recently, Tao and Mo developed a new nonempirical semilocal exchange-correlation density functional. The exchange part of this functional is derived from a density matrix expansion corrected to reproduce the fourth-order gradient expansion…
Realizing the potential for predictive density functional calculations of matter under extreme conditions depends crucially upon having an exchange-correlation (XC) free energy functional accurate over a wide range of state conditions.…
The non-equilibrium dynamics of electrons is of a great experimental and theoretical value providing important microscopic parameters of the Coulomb and electron-phonon interactions in metals and other cold plasmas. Because of the…
A theory is developed for the evolution of the non-equilibrium distribution of quasiparticles when the scattering rate decreases due to particle collisions. We propose a "modified one-collision approximation" which is most effective for…
An exchange-correlation energy functional beyond the local density approximation, based on the exchange-correlation kernel of the homogeneous electron gas and originally introduced by Kohn and Sham, is considered for electronic structure…
Under a certain scaling, the electron densities of finite systems become both large and slowly-varying, so that the gradient expansions of the density functionals for the Kohn-Sham kinetic and exchange energies become asymptotically exact…
The exact-exchange (EXX) potential, which is obtained by solving the optimized-effective potential (OEP) equation, is compared to various approximate semilocal exchange potentials for a set of selected solids (C, Si, BN, MgO, Cu$_{2}$O, and…
We construct a nonlocal density functional approximation with full exact exchange, while preserving the constraint-satisfaction approach and justified error cancellations of simpler semilocal functionals. This is achieved by interpolating…
In this paper, we are concerned with the gradient estimate of the electric field due to two nearly touching dielectric inclusions, which is a central topic in the theory of composite materials. We derive accurate quantitative…
A recently developed semiclassical approximation to exchange in one dimension is shown to be almost exact, with essentially no computational cost. The variational stability of this approximation is tested, and its far greater accuracy…
For more than three decades, nearly free electron elemental metals have been a topic of debate because the computed bandwidths are significantly wider in the local density approximation to density-functional theory (DFT) than indicated by…
Mean-field theory of non-interacting disordered electron systems is widely and successfully used to describe equilibrium properties of alloys in the whole range of disorder strengths. It, however, fails to take into account effects of…
A modification of an embedded-atom method (EAM)-type potential is proposed for a quantitative description of equilibrium and non-equilibrium properties of metal systems within the molecular-dynamics framework. The modification generalizes…