Related papers: Molecular orbitals and strong-field approximation
Localization of molecular orbitals finds its importance in the representation of chemical bonding (and anti-bonding) and in the local correlation treatments beyond mean-field approximation. In this paper, we generalize the intrinsic atomic…
In the context of investigations of possible highly relativistic motions of a spinning particle in the gravitational field, which can be described by the Mathisson equations under different supplementary condition, we analyze the circular…
The accuracy of time-domain solutions of the inhomogeneous Teukolsky equation is improved significantly. Comparing energy fluxes in gravitational waves with highly accurate frequency-domain results for circular equatorial orbits in…
A simple scheme is described for introducing the correct cusps at nuclei into orbitals obtained from Gaussian basis set electronic structure calculations. The scheme is tested with all-electron variational quantum Monte Carlo (VMC) and…
We present a gauge and Lorentz invariant model for the scattering of matter off magnetic poles, which justifies the presence of velocity-dependent magnetic charges as an effective description of either the behaviour of monopoles in…
As the long wavelength limit of the AdS/CFT correspondence, the gravity/fluid correspondence has been shown to be a useful tool for extracting properties of the fluid on the boundary dual to the gravity in the bulk. In this paper, after…
We introduce a new optical tool - a "two-dimensional optical centrifuge", capable of aligning molecules in extreme rotational states. Unlike the conventional centrifuge, which confines the molecules in the plane of their rotation, its…
We present an extensive analysis of the 850 microns polarization maps of the SCUPOL Catalog produced by Matthews et al. (2009), focusing exclusively on the molecular clouds and star-forming regions. For the sufficiently sampled regions, we…
The mean-squared displacement (MSD) of a hard sphere and of a dumbbell molecule consisting of two fused hard spheres immersed in a dense hard-sphere system is calculated within the mode-coupling theory for ideal liquid-glass transitions. It…
The anchoring of the molecule to an electrode is known to be a key factor in single-molecule spintronics experiments. Likewise, a relaxation down to the most stable geometry is a critical step in theoretical simulations of transport through…
The choice of vibrational coordinates is crucial for the accuracy, efficiency, and interpretability of molecular vibrational dynamics and spectra calculations. We explore the recently proposed normalizing-flow vibrational coordinates, which…
We introduce the \emph{intersection orbital graph} $\Gamma(G_1, G_2; \Omega)$ associated with two permutation groups $G_1, G_2 \leq \mathrm{Sym}(\Omega)$ on a finite set $\Omega$.
Most modern calculations of many-electron atoms use basis sets of atomic orbitals. An accurate account for the electronic correlations in heavy atoms is very difficult computational problem and optimization of the basis sets can reduce…
Signatures of the Coulomb corrections in the photoelectron momentum distribution during laser-induced ionization of atoms or ions in tunneling and multiphoton regimes are investigated analytically in the case of an one-dimensional problem.…
We compare results of the recent experiment by Herath et al [T. Herath, L. Yan, S. K. Lee, and W. Li, Phys. Rev. Lett. 109, 043004 (2012)] on strong-field nonadiabatic tunneling in circularly polarized laser fields with the original…
This article introduces and studies the tight approximation property, a property of algebraic varieties defined over the function field of a complex or real curve that refines the weak approximation property (and the known cohomological…
There are three aims of this note. The first one is to report some advances around the dynamical Mordell-Lang (=DML) conjecture. Second, we generalize some known results. For example, the Dynamical Mordell-lang conjecture was known for…
The strong Scott conjecture about the electron density at a distance 1/Z from an atomic nucleus of charge $Z$ and its generalization for molecules are proved. The density, suitably scaled, converges to an explicit limiting density as $Z \to…
We consider the orbital motion of a test particle in the gravitational field of a massive body (that might be a black hole) with mass $m$ placed on the expanding cosmological manifold described by the McVittie metric. We introduce the local…
An overview of a microscopic framework based on the Hartree-Fock description of the mean field is presented which, starting from an effective interaction allows a description of collective motions. A study of the isotope shifts in the Pb…