Related papers: The interaction-strength interpolation method for …
We analyse a path to construct density functionals for the dispersion interaction energy from an expression in terms of the ground state densities and exchange-correlation holes of the isolated fragments. The expression is based on a…
The coupled dark energy models, in which the quintessence scalar field nontrivially couples to the cold dark matter, have been proposed to explain the coincidence problem. In this paper we study the perturbations of coupled dark energy…
Density Functional Theory has long struggled to obtain the exact exchange-correlational (XC) functional. Numerous approximations have been designed with the hope of achieving chemical accuracy. However, designing a functional involves…
We present a theoretical approach to determine the electronic properties of nanoscale systems exhibiting strong electron-electron and electron-phonon interactions and coupled to metallic electrodes. This approach is based on an…
In today's modeling and analysis of electrochemical cycling of Li- and Na-ion batteries, an assumption is often made regarding the interphase that forms between the active material and liquid electrolyte at low potentials, the so-called…
This paper presents an approach for obtaining accurate interaction energies at the DFT level for systems where dispersion interactions are important. This approach combines Becke and Johnson's [J. Chem. Phys. 127, 154108 (2007)] method for…
Ion-exchange is commonly used to chemically strengthen glasses, by replacing small atoms by larger ones at sub T$_g$ temperature, thereby inducing a compressive stress. However, the resulting expansion of the glass remains lower than that…
This letter introduces a new coupling potential to explain the experimental data over wide energy ranges for a number of systems. Within the coupled-channels formalism, this letter first shows the limitations of the standard…
We investigate the density dependence of the symmetry energy in a relativistic description by decomposing the iso-vector mean field into contributions with different Lorentz properties. We find important effects of the iso-vector, scalar…
Charged colloidal particles trapped at an air--water interface are well known to form an ordered crystal, stabilized by a long ranged repulsion, the details of this repulsion remain something of a mystery, but all experiments performed to…
The exchange-correlation energy in Kohn-Sham density functional theory can be expressed exactly in terms of the change in the expectation of the electron-electron repulsion operator when, in the many-electron hamiltonian, this same operator…
The exchange contribution to the energy of the hydrogen atom interacting with a proton is calculated from the polarization expansion of the wave function using the conventional surface-integral formula and two formulas involving volume…
We introduce Density Functional Theory for inhomogeneous Bose-Fermi mixtures, derive the associated Kohn-Sham equations, and determine the exchange-correlation energy in local density approximation. We solve numerically the Kohn-Sham system…
Interdependence is a fundamental ingredient to analyze the stability of many real-world complex systems featuring functional liasons. Yet, physical realizations of this coupling are still unknown, due to the lack of a theoretical framework…
We compute the isotope shifts of the \emph{total} electron binding energy of neutral atoms and singly charged ions up to element $Z=120$, using relativistic Hartree-Fock method including the Breit interaction. Field shift coefficients are…
The interaction potential of a two-dimensional system of excitons with spatially separated electron-hole layers is considered in the strong magnetic field limit. The excitons are assumed to have free dynamics in the $x$-$y$ plane, while…
We discuss the nature of electron-lattice interaction in optimally doped Bi$_2$Sr$_2$CaCu$_2$O$_{8+\delta}$ samples, using isotope effect (IE) in angle resolved photoemission spectroscopy (ARPES) data. The IE in the ARPES line width and the…
We study effects of direct interatomic interaction on cooperative processes in atom-photon dynamics. Using a model of two-level atoms with Ising-type interaction as an example, it is demonstrated that interparticle interaction combined with…
The extrapolation technique of Savin [J. Chem. Phys. 140, 18A509 (2014)], which was initially applied to range-separated ground-state-density-functional Hamiltonians, is adapted in this work to ghost-interaction-corrected (GIC)…
We study the interaction of two cylinders with helical charge distribution mediated by neutralizing counterions, by analyzing the separation as well as the azimuthal angle dependence of the interaction force in the weak and strong coupling…