Related papers: Metal Surface Energy: Persistent Cancellation of S…
Semi-local density functional approximations are widely used. None of them can capture the long-range van der Waals (vdW) attraction between separated subsystems, but they differ remarkably in the extent to which they capture…
We report extensive calculations of the imaginary part of the electron self-energy in the vicinity of the (100) and (111) surfaces of Cu. The quasiparticle self-energy is computed by going beyond a free-electron description of the metal…
In approximate Kohn-Sham density-functional theory, self-interaction manifests itself as the dependence of the energy of an orbital on its fractional occupation. This unphysical behavior translates into qualitative and quantitative errors…
We derive new general expressions for the fluctuating electromagnetic field outside a homogeneous material surface. The analysis is based on general results from the thermodynamics of irreversible processes, and requires no consideration of…
The behavior of the surface barrier that forms at the metal-vacuum interface is important for several fields of surface science. Within the Density Functional Theory framework, this surface barrier has two non-trivial components: exchange…
We derive a simple rule to determine surface plasmon energies, based on the geometrical properties of the surface of the metal. We apply this concept to obtain the surface plasmon energies in wedges, corners and conical tips. The results…
We propose a general approach to reducing basis set incompleteness error in electron correlation energy calculations. The correction is computed alongside the correlation energy in a single calculation by modifying the electron interaction…
Effects of the short-range tensor interaction on the density-dependence of nuclear symmetry energy are examined by applying an approximate expression for the second-order tensor contribution to the symmetry energy derived earlier by G.E.…
We investigate the effects of fluctuations of the nuclear surface on the harmonic oscillator elastic charge form factor of light nuclei, while simultaneously approximating the short-range correlations through a Jastrow correlation ~factor.…
Within the framework of Skyrme energy density formalism, we investigate the role of surface corrections on the fusion of colliding nuclei. For this, the coefficient of surface correction was varied between 1/36 and 4/36, and its impact was…
Multi-configurational wave functions are known to describe electronic structure across a Born-Oppenheimer surface qualitatively correct. However, for quantitative reaction energies, dynamical correlation originating from the many…
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…
We evaluate the electronic self-energy Sigma(E) at an Al(111) surface using the GW space-time method. This self-energy automatically includes the image potential V_{im} not present in any local-density approximation for exchange and…
Recent photoemission spectra of the perovskite series Sr$_x$Ca$_{1-x}$VO$_3$ revealed strong modifications associated with surface contributions. To study the effect of Coulomb correlations in the bulk and at the surface the quasi-particle…
The self-interaction force of dislocation curves in metals depends on the local arrangement of the atoms and on the nonlocal interaction between dislocation curve segments. While these nonlocal segment-segment interactions can be accurately…
The low temperature surface resistance R_s of d-wave superconductors is calculated as function of frequency assuming normal state quasiparticle mean free paths l in excess of the penetration depth. Results depend strongly on the geometric…
In a recent paper by Iglesias, Rumpf and Scherzer (Found. Comput. Math. 18(4), 2018) a variational model for deformations matching a pair of shapes given as level set functions was proposed. Its main feature is the presence of anisotropic…
First-principles calculations based on density functional theory have been widely used in studies of the structural, thermoelastic, rheological, and electronic properties of earth-forming materials. The exchange-correlation term, however,…
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…
Despite widespread discussion, the role of van der Waals dispersion forces in wetting remains unclear. Here we show that non-local correlations contribute substantially to the water-metal bond and that this is an important factor in…