Related papers: Charge centers in CaF$_2$: Ab initio calculation o…
In a previous paper we suggested that a macroscopic force field applied across a two-dimensional electron gas channel could induce a microscopic charge density wave as soon as the proper compressibility becomes negative, which happens at…
Partial atomic charges are a useful and intuitive concept for understanding molecular properties and chemical reaction mechanisms, showing how changes in molecular geometry can affect the flow of electronic charge within a molecule.…
Systems of strongly correlated fermions on certain geometrically frustrated lattices at particular filling factors support excitations with fractional charges $\pm e/2$. We calculate quantum mechanical ground states, low--lying excitations…
The photosystem II reaction centre is the photosynthetic complex responsible for oxygen production on Earth. Its water splitting function is particularly favoured by the formation of a stable charge separated state via a pathway that starts…
Electrides are materials with electrons localized at interstitial regions of the crystal lattice and have been identified as promising candidates for a variety of applications, including catalysis, electron emission, and superconductivity.…
Charge injection into a molecule on a metallic interface is a key step in many photo-activated reactions. The energy barrier for injection is paralleled with the lowest particle and hole addition energies. We employ Green's function…
A general analytical framework for the determination of the mean field states at arbitrary rational filling factors for the 2DEG in FQHE regime is given. Its use allows to obtain analytic expressions for the solutions at filling factors of…
We report simulations on the homogeneous liquid-fcc nucleation of charged colloids for both low and high contact energy values. As a precursor for crystal formation, we observe increased local order at the position where the crystal will…
In a cold atom gas subject to a 2D spin-dependent optical lattice potential with hexagonal symmetry, trapped atoms undergo orbital motion around the potential minima. Such atoms are elementary quantum rotors. We develop the theory of such…
An existence of the charge-induced instability is well known for the 4He crystal surface in the rough state. Much less is known about charge-induced instability at the 4He crystal surface in the smooth well-faceted state below the…
Multipolar interactions are derived in the orbitally degenerate Anderson lattice with a spherical Fermi surface and one conduction electron per unit cell of the simple cubic lattice. As the crystalline-electric-field (CEF) ground state of…
We relate the phase separation observed in many crystals with pronounced electron correlations to the regions of negative electron compressibility. They were found in several models describing strong electron correlations. At low…
Charge balance functions provide insight into critical issues concerning hadronization and transport in heavy-ion collisions by statistically isolating charge/anti-charge pairs which are correlated by charge conservation. However,…
Among lattice configurations of densely packed hard ellipses, Monte Carlo simulations are used to identify the so-called parallel and diagonal lattices as the two favourable states. The free energies of these two states are computed for…
We study the ground state properties of classical Coulomb charges interacting with a 1/r potential moving on a plane but confined either by a circular hard wall boundary or by a harmonic potential. The charge density in the continuum limit…
The microscopic center-of-mass (c.m.) correction energies for nuclei ranging from Oxygen to Calcium are systematically calculated by both spherical and axially deformed relativistic mean-field (RMF) models with the effective interaction…
The creation and detection of atomic polarization is examined theoretically, through the study of basic optical-pumping mechanisms and absorption and fluorescence measurements, and the dependence of these processes on the size of ground-…
The Embedded-Atom Model (EAM) provides a phenomenological description of atomic arrangements in metallic systems. It consists of a configurational energy depending on atomic positions and featuring the interplay of two-body atomic…
There is currently intensive research into creating a large-scale quantum computer with trapped ions. It is well known that for a linear ion crystal in a harmonic potential, the ions near the center are more closely spaced compared to the…
Evaluation of internal energy and the inter-atomic or ionic interactions in a crystal lattice usually requires precise calculation of lattice sums. This in the case of small nano-particles (as space-limited domains) presents several…