Related papers: Metal Surface Energy: Persistent Cancellation of S…
We train a neural network as the universal exchange-correlation functional of density-functional theory that simultaneously reproduces both the exact exchange-correlation energy and potential. This functional is extremely non-local, but…
Density functional theory is the workhorse of modern electronic structure calculations, with wide-ranging applications in chemistry, physics, materials science, and machine learning. At its heart lies the exchange-correlation functional, a…
We address the question of the degree of spatial non-locality of the self energy in the iron-based superconductors, a subject which is receiving considerable attention. Using LiFeAs as a prototypical example, we extract the self energy from…
In a recent article, we showed how the properties of the density-density correlation function and its integral, the local structure factor, in the fluid interfacial region, in systems with short-ranged forces, can be understood…
Highly accurate methods such as coupled cluster (CC) techniques can be used for periodic systems within the framework of the method of increments. Its extension to low-dimensional conducting system is considered. To demonstrate the…
The incidence of very low energy electrons on metal surfaces is mainly dictated by the phenomenon of quantum mechanical reflection at the metal interface. Low energy electron reflection is insignificant in higher energy regimes, where the…
Spatial coherence of thermal fields in far- and near-field zones generated by heated half-space into vacuum is studied at essentially different thermodynamical conditions. It is shown that correlation lengths of fields in any field zone are…
Nonlinear electron emission processes induced by surface plasmon oscillations have been studied both experimentally and theoretically. The measured above-threshold electron spectra extend up to energies whose appearance cannot be explained…
Short-range correlations in 4He are investigated using many-body wave functions obtained in the no-core shell model. The similarity renormalization group (SRG) is used to evolve the Argonne V8' interaction and the density operators. The…
The significant discrepancy between first-principles calculations and experimental analyses for the relaxation of the (001) surface of rhodium has been a puzzle for some years. In this paper we present density functional theory calculations…
Local field correction effects on intra-layer inelastic scattering rate of interacting electrons are theoretically investigated in a coupled-quantum-wells structure, at finite temperature. At first, temperature dependent dynamic dielectric…
We present a detailed study of the coupling-constant-averaged exchange-correlation hole density at a jellium surface, which we obtain in the random-phase approximation (RPA) of many-body theory. We report contour plots of the exchange-only…
Surface energy is fundamental in controlling surface properties and surface-driven processes like heterogeneous catalysis, as adsorption energy is. It is thus crucial to establish an effective scheme to determine surface energy and its…
In the standard treatment of heterogeneous nucleation on a surface, the energy of the surface is assumed to be homogeneous. Often its value is obtained from some macroscopic measurement. We ask the question what happens if we consider the…
The variation of energies associated with soft matter interfaces where surface inhomogeneities are present. These energies include the total bending and splay energy, the variable surface tension energy, a coupling energy between the total…
We show that the strong dependence of the amplitude for $NN$ hard scattering on the collision energy can be used to magnify the effects of short range nucleon correlations in quasielastic $pd$ scattering. Under specific kinematical…
By splitting the Coulomb interaction into long-range and short-range components, we decompose the energy of a quantum electronic system into long-range and short-range contributions. We show that the long-range part of the energy can be…
The random phase approximation (RPA) for the correlation energy functional of density functional theory has recently attracted renewed interest. Formulated in terms of the Kohn-Sham (KS) orbitals and eigenvalues, it promises to resolve some…
Short-range correlations in nuclear and neutron matter are examined through the properties of the correlated wave function obtained by solving the Bethe-Goldstone equation. Tensor correlations are explored through the dominant tensor-driven…
The evolution of electron correlation in Sr$_{x}$Ca$_{1-x}$VO$_3$ has been studied using a combination of bulk-sensitive resonant soft x-ray emission spectroscopy (RXES), surface-sensitive photoemission spectroscopy (PES), and ab initio…