Related papers: The particle-hole map: formal derivation and numer…
The various algorithms used to extrapolate particle trajectories from measurements are often very time-consuming with computational complexities which are typically quadratic. In this article, we propose a new algorithm called GEM with a…
We consider transitions of electron holes (vacancies in otherwise filled shells of atomic systems) in multiply-charged ions that, due to level-crossing of the holes, have frequencies within the range of optical atomic clocks. Strong E1…
Electron orbits are calculated in solitary two-dimensional axisymmetric electrostatic potential structures, typical of plasma electron holes, in order to establish the conditions for the particles to remain trapped. Analytic calculations of…
The correct use of energy-dependent single-particle level (s.p.l.) densities within particle-hole state densities based on the equidistant spacing model (ESM) is analysed. First, an analytical expression is obtained following the…
Following Sham and Rice [L. J. Sham, T. M. Rice, Phys. Rev. 144 (1966) 708] the correlated motion of particle-hole pairs is studied, starting from the general two-particle Greens function. In this way we derive a matrix equation for…
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…
Recently, Song et al [Nature 462, 1039 (2009)] employed transition-voltage spectroscopy to demonstrate that the energy $\varepsilon_H$ of the highest occupied molecular orbital (HOMO) of single-molecule transistors can be controlled by a…
Dynamics of hydrogen atom driven by microwave field of arbitrary polarization is approximated by the discrete mapping. The map describes the change of dynamical variables from an aphelion or a perihelion to the next one. The results are…
This is a follow-up of our recently proposed work on pseudopotential calculation (Ref. [21]) of atoms and molecules within DFT framework, using cartesian coordinate grid. Detailed results are presented to demonstrate the usefulness,…
We propose an approximate mapping of a molecular Hamiltonian to a Hamiltonian of qubits, which allows for high accuracy quantum chemistry calculations of vertical excitation energies of some molecules. The mapping is based on separating of…
We use numerical simulations of critically-closed cold dark matter (CDM) models to study the effects of numerical resolution on observable quantities. We study simulations with up to $256^3$ particles using the particle-mesh (PM) method and…
Machine-Learned Interatomic Potentials (MLIPs) require vast amounts of atomic structure data to learn forces and energies, and their performance continues to improve with training set size. Meanwhile, the even greater quantities of…
The physical interpretation of spectropolarimetric observations of lines of neutral helium, such as those of the 10830 A multiplet, represents an excellent opportunity for investigating the magnetism of plasma structures in the solar…
Composite fermions (CFs) of the fractional quantum Hall effect are described as spherical products of electron and vortex spinors, built from underlying L=1/2 ladder operators aligned so that the spinor angular momenta Le and Lv are…
The recently proposed Partition Theory (PT) [J.Phys.Chem.A 111, 2229 (2007)] is illustrated on a simple one-dimensional model of a heteronuclear diatomic molecule. It is shown that a sharp definition for the charge of molecular fragments…
Single fluorescent molecules, behaving as ideal electric dipole emitters, are powerful nanoscopic probes of complex optical fields. Here, this property is exploited to precisely map the polarization and vectorial structure of tightly…
Excitonic models of light-harvesting complexes, where the vibrational degrees of freedom are treated as a bath, are commonly used to describe the motion of the electronic excitation through a molecule. Recent experiments point toward the…
Point multipole expansions are widely used to gain physical insight into complex distributions of charges and to reduce the cost of computing interactions between such distributions. However, practical applications that typically retain…
Polyoxometalates (POMs) are unconventional electro-active molecules with a great potential for applications in molecular memories, providing efficient processing steps onto electrodes are available. The synthesis of the organic-inorganic…
Polarimeric maps have been used on the characterization of the magnetic field in molecular clouds. However, it is difficult to determine the 3-dimensional properties of these regions from the projected maps. In that case, numerical…