Related papers: Topological Atomic Displacements, Kirchhoff and Wi…
An ab initio equation of motion method is introduced to calculate the temperature-dependent mean square vibrational amplitudes which appear in the Debye-Waller factors in x-ray absorption, x-ray scattering, and related spectra. The approach…
Recently, persistent homology has had tremendous success in biomolecular data analysis. It works by examining the topological relationship or connectivity of a group of atoms in a molecule at a variety of scales, then rendering a family of…
We define the concepts of topological particles and topological radiation. These are nothing more than connected components of defects of a vector field. To each topological particle we assign an index which is an integer which is conserved…
We simulate structure in the vicinity of different size nanovoids using a new variant of the Molecular Statics, wherein atomic structure in the vicinity of nanovoids and the parameters that define the displacements of atoms placed in…
A theoretical analysis is presented for the excitation of single many-electron atoms and ions by twisted (or vortex) light. Special emphasis is put on excitations that can proceed via several electric and magnetic multipole channels. We…
The dynamics of a binary mixture of large and small discs are studied at temperatures approaching the glass transition using an analysis based on the topology of the Voronoi polygon surrounding each atom. At higher temperatures we find that…
We consider the topologically constrained random walk model for topological polymers. In this model, the polymer forms an arbitrary graph whose edges are selected from an appropriate multivariate Gaussian which takes into account the…
Atomic vibrations control all thermally activated processes in materials including diffusion, heat transport, phase transformations, and surface chemistry. Recent developments in monochromated, aberration-corrected scanning transmission…
Torque is ubiquitous in many molecular systems, including collisions, chemical reactions, vibrations, electronic excitations and especially rotor molecules. We present a straightforward theoretical method based on forces acting on atoms and…
This paper presents a formalism describing the dynamics of a quantum particle in a one-dimensional, time-dependent, tilted lattice. The formalism uses the Wannier-Stark states, which are localized in each site of the lattice, and provides a…
Thermal emission can be conveniently described using Kirchhoff law which states that the emissivity is equal to the absorptivity for isothermal bodies. For a finite size system, absorptivity is replaced by an absorption cross section. Here,…
We use a new variant of Molecular Static method for simulation of the atomic structure near nanovoids. In our model an iterative procedure is employed, in which the atomic structure in the void vicinity and the parameter determining the…
We discuss how the thermalization of an elementary quantum system is modified when the system is placed in an environment out of thermal equilibrium. To this aim we provide a detailed investigation of the dynamics of an atomic system placed…
The transport on top of a periodic two-dimensional hexagonal magnetic pattern of (i) a single macroscopic steel sphere, (ii) a doublet of wax/magnetite composite spheres, and (iii) an immiscible mixture of ferrofluid droplets with a…
We demonstrate a standing wave light pulse sequence that places atoms into a superposition of displaced wavepackets with precisely controlled displacements that remain constant for times as long as 1 s. The separated wavepackets are…
We derive for Bohmian mechanics topological factors for quantum systems with a multiply-connected configuration space Q. These include nonabelian factors corresponding to what we call holonomy-twisted representations of the fundamental…
Starting from a Huxley-type model for an agitated vibrational mode, we propose an embedding of standard active particle models in terms of two-temperature processes. One temperature refers to an ambient thermal bath, and the other…
The diffraction of electromagnetic waves by screens (apertures in screens) with time-varying dimensions is studied. The generalized vector Kirchhoff's representation for this case is obtained. It is also shown that with accuracy up to the…
We establish several contraction formulas for Kirchhoff index. We relate Kirchhoff index with some other metrized graph invariants. By applying our contraction formulas successively when the graph is a tree, we derive new formulas for…
In this contribution, pursuing our research program extending the atoms in molecules analysis into unorthodox domains, another key ingredient of the two-component quantum theory of atoms in molecules (TC-QTAIM) namely, the theory of…