Related papers: Symmetric Molecular Dynamics
The Lorentz symmetry and the space and time translational symmetry are fundamental symmetries of nature. Crystals are the manifestation of the continuous space translational symmetry being spontaneously broken into a discrete one. We argue…
Using molecular dynamics simulations we study the temperature-density phase diagram of a simple model system of particles in two dimensions. In addition to translational degrees of freedom, each particle has two internal states and…
We propose efficient algorithms based on a band-limited version of 2D synchrosqueezed transforms to extract mesoscopic and microscopic information from atomic crystal images. The methods analyze atomic crystal images as an assemblage of…
We introduce multi-soliton sets in the two-dimensional medium with the second-harmonic-generating nonlinearity subject to spatial modulation in the form of a triangle of singular peaks. Various families of symmetric and asymmetric sets are…
General discrete one-dimensional stochastic models to describe the transport of single molecules along coupled parallel lattices with period $N$ are developed. Theoretical analysis that allows to calculate explicitly the steady-state…
We show that nonlinear continuum elasticity can be effective in modeling plastic flows in crystals if it is viewed as Landau theory with an infinite number of equivalent energy wells whose configuration is dictated by the symmetry group…
We use some fundamental ideas from complex analysis to create symmetric images and animations. Using a domain coloring algorithm, we generate mappings to the entire complex plane or the hyperbolic upper half-plane. The resulting designs can…
Due to the subtle balance of intermolecular interactions that govern structure-property relations, predicting the stability of crystal structures formed from molecular building blocks is a highly non-trivial scientific problem. A…
We propose a simple microscopic model of molecular dynamics simulation to study orientational glass in three dimensions. We present simulation results for mixtures of mildly anisotropic particles and spherical impurities. We realize fcc…
We develop a mathematically simple yet accurate model for the single-pulse non-resonant impulsive alignment of thermal ensembles of linear molecules. We find that our molecular alignment model not only provides a simplification for…
2-group global symmetries are a particular example of how higher-form and conventional global symmetries can fuse together into a larger structure. We construct a theory of hydrodynamics describing the finite-temperature realization of a…
n this work, we propose a latent molecular diffusion model that can make the generated 3D molecules rich in diversity and maintain rich geometric features. The model captures the information of the forces and local constraints between atoms…
We compute the dynamic structure factors of a dense binary liquid mixture. These describe dynamics on molecular length scales, where structural relaxation is important. We find that the presence of a few large particles in a dense fluid of…
Molecular dynamics (MD) simulations are powerful tools for elucidating the macroscopic physical properties of materials from microscopic atomic behaviors. However, the massive, high-dimensional datasets generated by MD simulations pose a…
The progress of realizing colloidal structures mimicking natural forms of organization in condensed matter is inherently limited by the availability of suitable colloidal building blocks. To enable new forms of crystalline and…
Electric field induced collective reorientation of nematic molecules placed between two flat parallel electrodes is of importance for both fundamental science and practical applications. This reorientation is either homogeneous over the…
Three-dimensional molecular structure generation is typically performed at the level of individual atoms, yet molecular graph generation techniques often consider fragments as their structural units. Building on the advances in frame-based…
We show that deterministic multimode Gaussian channels admit a symmetric-space description. Passing from the n-mode Siegel disk to a doubled version of that space lets general Gaussian dynamics act by a linear-fractional (Mobius)…
To study discrete dynamical systems of different types --- deterministic, statistical and quantum --- we develop various approaches. We introduce the concept of a system of discrete relations on an abstract simplicial complex and develop…
We apply a symmetry-adapted algebraic model to the vibrational excitations in D_3h and T_d molecules. A systematic procedure is used to establish the relation between the algebraic and configuration space formulations. In this way we have…