Related papers: Symmetric Molecular Dynamics
We study the dynamics of synthetic molecules whose architectures are generated by space transformations from a point group acting on seed resonators. We show that the dynamical matrix of any such molecule can be reproduced as the left…
A symmetry classification of possible interactions in a diatomic molecular chain is provided. For nonlinear interactions the group of Lie point transformations, leaving the lattice invariant and taking solutions into solutions, is at most…
We use molecular dynamic to simulate the directional growth of binary mixtures. our results compare very well with analitical and experimental results. This opens up the possibility to probe growth situations which are difficult to reach…
A composite symmetry of the nuclear structure, called multichannel dynamical symmetry is established. It can describe different cluster configurations (defined by different reaction channels) in a unified framework, thus it has a…
We find that a Lennard-Jones mixture displays a dynamic phase transition between an active regime and an inactive one. By means of molecular dynamics simulations and of a finite-size study, we show that the space time dynamics in the…
This paper is a study of the Lie groups of point symmetries admitted by a system describing a non-stationary planar flow of an ideal plastic material. For several types of forces involved in the system, the infinitesimal generators which…
Given recipe of qualitative, kinetic modelling by geometric methods of three-dimensional dendritic crystals. Characteristic features of the perturbations appearing on the surface of a spherical body, leading to different scenarios of the…
In this paper, we introduce a natural dynamical analogue of crystalline order, which we call choreographic order. In an ordinary (static) crystal, a high degree of symmetry may be achieved through a careful arrangement of the fundamental…
The quantum dynamical evolution of atomic and molecular aggregates, from their compact to their fragmented states, is parametrized by a single collective radial parameter. Treating all the remaining particle coordinates in d dimensions…
As is well known, crystals have discrete space translational symmetry. It was recently noticed that one-dimensional crystals possibly have discrete Poincar\'{e} symmetry, which contains discrete Lorentz and discrete time translational…
We provided a concise and self-contained introduction to molecular dynamics (MD) simulation, which involves a body of fundamentals needed for all MD users. The associated computer code, simulating a gas of classical particles interacting…
We have developed a symmetry-adapted modeling procedure for molecules and crystals. By using the completeness of multipoles to express spatial and time-reversal parity-specific anisotropic distributions, we can generate systematically the…
Coordination geometries describe how the neighbours of a central particle are arranged around it. Such geometries can be thought to lie in an abstract topological space; a model of this space could provide a mathematical basis for…
Using a global optimization approach that directly searches for the composition of greatest stability, we have been able to find the particularly stable structures for binary Lennard-Jones clusters with up to 100 atoms for a range of…
A canonical formulation of coupled classical-quantum dynamics is presented. The theory is named symmetric hybrid dynamics. It is proved that under some general conditions its predictions are consistent with the full quantum ones. Moreover…
Inorganic crystals are periodic, highly-symmetric arrangements of atoms in three-dimensional space. Their structures are constrained by the symmetry operations of a crystallographic \emph{space group} and restricted to lie in specific…
The concept of space group has long served as the fundamental framework to describe the physical properties of crystalline materials, from electronic bands to photonic dispersions. The recent progress of spatiotemporal control, such as…
We study the dynamics of planons, particles whose mobility is restricted to a plane, through the classification of coadjoint orbits and unitary irreducible representations of the centrally extended planon group. Planons are closely related…
We present molecular dynamics results for a two component, two-dimensional Lennard-Jones supercooled liquid near the glass transition. We find that the supercooled liquid is spatially heterogeneous and that there are long-lived clusters…
Generative models have achieved impressive results in many domains including image and text generation. In the natural sciences, generative models have led to rapid progress in automated drug discovery. Many of the current methods focus on…