相关论文: Topological Atomic Displacements, Kirchhoff and Wi…
The vibrational entropy of a solid at finite temperature is investigated from the perspective of information theory. Ab initio molecular dynamics (AIMD) simulations generate ensembles of atomic configurations at finite temperature from…
Understanding the vibrational and thermal properties of amorphous solids is one of the most discussed and long-standing issues in condensed matter physics. Recent works have made significant steps towards understanding harmonic vibrational…
Topological quantum state described by the global invariant has been extensively studied in theory and experiment. In this letter, we investigate the relationship between \emph{Zitterbewegung} and the topology of systems that reflect the…
We study a general problem of the translational/rotational/vibrational/electronic dynamics of a diatomic molecule exposed to an interaction with an arbitrary external electromagnetic field. The theory developed in this paper is relevant to…
When fluids of anisotropic molecules are placed in temperature gradients, the molecules may align themselves along the gradient: this is called thermo-orientation. We discuss the theory of this effect in a fluid of particles that interact…
We theoretically investigate the motion of a domain wall and a vortex in type-II superconductors driven by inhomogeneities of temperature or spin density. The model consists of the time-dependent Ginzburg-Landau equation and the…
We generalize, and then use, a recently introduced formalism to study thermal fluctuations of atomic displacements in several two and three dimensional crystals. We study both close packed as well as open crystals with multi atom bases.…
Atomic diffusion is usually understood as a succession of random, independent displacements of an adatom over the surface's potential energy landscape. Nevertheless, an analysis of Molecular Dynamics simulations of self-diffusion on Cu(111)…
Displacements of atoms and molecules away from lattice sites in helium and parahydrogen solids at low temperature have been studied by means of Quantum Monte Carlo simulations. In the bcc phases of He-3 and He-4, atomic displacements are…
It is common knowledge that atoms can form molecules if they attract each other. Here, we show that it is possible to create molecules where bound states of the atoms are not the result of attractive interactions but have the topological…
Topological Chern indices are related to the number of rotational states in each molecular vibrational band. Modification of the indices is associated to the appearance of ``band degeneracies'', and exchange of rotational states between two…
Atomic displacement parameters (ADPs) are crystallographic information that describe the statistical distribution of atoms around an atom site. Anisotropic ADPs by atom were directly derived from classical molecular dynamics (MD)…
We study the few-body physics of trapped atoms or molecules with electric or magnetic dipole moments aligned by an external field. Using exact numerical diagonalization appropriate for the strongly correlated regime, as well as a classical…
We review studies of vibrational energy transfer in a molecular junction geometry, consisting of a molecule bridging two heat reservoirs, solids or large chemical compounds. This setup is of interest for applications in molecular…
Scientists use imaging to identify objects of interest and infer properties of these objects. The locations of these objects are often measured with error, which when ignored leads to biased parameter estimates and inflated variance.…
The fluid motion produced by a periodic array of identical, axisymmetric, thin-cored vortex rings is investigated. It is well known that such an array moves uniformly without change of shape or form in the direction of the central axis of…
While ubiquitous, energy redistribution remains a poorly understood facet of the nonequilibrium thermodynamics of biomolecules. At the molecular level, finite-size effects, pronounced nonlinearities, and ballistic processes produce behavior…
We explore the fascinating world of Circumacenes, a unique family of organic molecules. Our research demonstrarates the calculation of essential topological indices, including the first and second-Zagreb indices, as well as related…
We report temperature-dependent Moessbauer and EXAFS measurements of atomic mean square displacements on different samples of EuBCO. Our results indicate that the collective atomic motions are characterised by large-amplitude anharmonic…
We have studied the Stark effect in the soft x-ray region for various small molecules by calculating the field-dependent x-ray absorption spectra. This effect is explained in terms of the response of molecular orbitals (core and valence),…