Related papers: Nonlocality of Kohn-Sham exchange-correlation fiel…
Popular approximations to the exchange-correlation (xc) energy of density functional theory do not yield the spatial `step' structures in the exact xc potential which are necessary to describe dissociation and electron excitation with the…
In the Reststrahlen region, between the transverse and longitudinal phonon frequencies, polar dielectric materials respond metallically to light and the resulting strong light-matter interactions can lead to the formation of hybrid…
When the electromagnetic potentials are expressed in the Coulomb gauge in terms of the electric and magnetic fields rather than the sources responsible for these fields they have a simple form that is non-local i.e. the potentials depend on…
We present a new theory for partitioning simulations of periodic and solid-state systems into physically sound atomic contributions at the level of Kohn-Sham density functional theory. Our theory is based on spatially localized linear…
Dabconium hybrid perovskites include a number of recently-discovered ferroelectric phases with large spontaneous polarisations. The origin of ferroelectric response has been rationalised in general terms in the context of hydrogen bonding,…
The Kohn-Sham approach to time-dependent density-functional theory (TDDFT) can be formulated, in principle exactly, by invoking the force-balance equation for the density, which leads to an explicit expression for the exchange-correlation…
We examine the thermal fluctuations of the polarization $p$, the charge density $\rho$, and the electric field $E$ in dilute electrolytes inserted between pararell metallic electrodes, where we fix the applied potential difference $\Phi_a$…
Ionic crystals play a central role in functional applications. Mesoscale descriptions of these crystals are based on the continuum polarization density field to represent the effective physics of charge distribution at the scale of the…
The dipole moment of any finite and neutral system, having a square-integrable wavefunction, is a well defined quantity. The same quantity is ill-defined for an extended system, whose wavefunction invariably obeys periodic (Born-von Karman)…
We study the generic interaction of a monochromatic electromagnetic field with bi-isotropic nanoparticles. Such an interaction is described by dipole-coupling terms associated with the breaking of dual, P- and T-symmetries, including the…
Electrostatic interactions play an important role in numerous self-assembly phenomena, including colloidal aggregation. Although colloids typically have a dielectric constant that differs from the surrounding solvent, the effective…
Sub-wavelength confinement of mid-infrared light can be achieved exploiting the metal-like optical response of polar dielectric crystals in their Reststrahlen spectral region, where they support evanescent modes termed surface phonon…
Aiming at a unified treatment of correlation and inhomogeneity effects in superconductors, Oliveira, Gross and Kohn proposed in 1988 a density functional theory for the superconducting state. This theory relies on the existence of a…
A decomposition of the exact exchange-correlation potential of time-dependent density functional theory into an interaction component and a kinetic component offers a new starting point for non- adiabatic approximations. The components are…
We propose exchanging the energy functionals in ground-state DFT with physically equivalent exact force expressions as a new promising route towards approximations to the exchange-correlation potential and energy. In analogy to the usual…
We study symmetry breaking in the mean field solutions to the 2 electron hydrogen molecule within Kohn Sham (KS) local spin density function theory with Dirac exchange (the XLDA model). This simplified model shows behavior related to that…
Under the introduction of any interface in its trajectory, an optical beam experiences polarization-dependent deflections in the longitudinal and transverse directions with respect to the plane of incidence. The physics of such optical beam…
Ewald-parameter dependence of Coulomb interaction in ionic crystals was studied using a point-charge model. In the presence of the long-range interaction, the ion configuration breaks spherical symmetry of local potential and charge at each…
Understanding the effect of electric fields on the physical and chemical properties of two-dimensional (2D) nanostructures is instrumental in the design of novel electronic and optoelectronic devices. Several of those properties are…
Following the lack of microscopic information about the intriguing well-known electrical-thermal switching mechanism in Carbon Black-Polymer composites, we applied atomic force microscopy in order to reveal the local nature of the process…