Related papers: Symmetric Molecular Dynamics
The motion of three-dimensional (3D) solitary waves and solitons in nonlinear crystal-like structures, such as photonic materials, is studied. It is demonstrated that collective excitations in these systems can be tailored to move in…
Synthesizability remains a critical bottleneck in generative molecular design. While recent advances have addressed synthesizability in 2D graphs, extending these constraints to 3D for geometry-based conditional generation remains largely…
In this paper, we investigate periodic vibrations of a group of particles with a dihedral configuration in the plane governed by the Lennard-Jones and Coulomb forces. Using the gradient equivariant degree, we provide a full topological…
Using molecular dynamics simulation, we examine the dynamics of crystal, polycrystal, and glass in a Lennard-Jones binary mixture composed of small and large particles in two dimensions. The crossovers occur among these states as the…
Elucidating collective dynamics in crystalline systems is a common scientific question in multiple fields. In this work, by combination of high-precision numerical approach and analytical normal mode analysis, we systematically investigate…
The dynamical correlations of a model consisting of particles constrained on the line and interacting with a nearest--neighbour Lennard--Jones potential are computed by molecular--dynamics simulations. A drastic qualitative change of the…
Via computer simulations of the standard binary Lennard-Jones glass former we have obtained in a systematic way a large set of close-by pairs of minima on the potential energy landscape, i.e. double-well potentials (DWP). We analyze this…
We study how to generate molecule conformations (i.e., 3D structures) from a molecular graph. Traditional methods, such as molecular dynamics, sample conformations via computationally expensive simulations. Recently, machine learning…
Quantum states naturally represent symmetry groups, though often in a projective sense. Intriguingly, the projective nature of crystalline symmetries has remained underexplored until very recently. A series of groundbreaking theoretical and…
We consider the motion of a finite though large number of particles in the whole space R n. Particles move freely until they experience pairwise collisions. We use our recent theory of divergence-controlled positive symmetric tensors in…
Metastability is a common obstacle to performing long molecular dynamics simulations. Many numerical methods have been proposed to overcome it. One method is parallel replica dynamics, which relies on the rapid convergence of the underlying…
Using a coarse molecular-dynamics (CMD) approach with an appropriate choice of coarse variable (order parameter), we map the underlying effective free-energy landscape for the melting of a crystalline solid. Implementation of this approach…
We greatly simplify the light-cone gauge description of a relativistic membrane moving in Minkowski space by performing a field-dependent change of variables which allows the explicit solution of all constraints and a Hamiltonian reduction…
We examine the changeover in the particle configurations and the dynamics in dense Lennard-Jones binary mixtures composed of small and large particles. By varying the composition at a low temperature, we realize crystal with defects,…
The behavior of identical particles interacting through the harmonic-repulsive pair potential has been studied in 3D using molecular dynamics simulations at a number of different densities. We found that at many densities, as the…
Deep learning has proven to yield fast and accurate predictions of quantum-chemical properties to accelerate the discovery of novel molecules and materials. As an exhaustive exploration of the vast chemical space is still infeasible, we…
The two-dimensional Dirac Hamiltonian with equal scalar and vector potentials has been proved commuting with the deformed orbital angular momentum $L$. When the potential takes the Coulomb form, the system has an SO(3) symmetry, and…
Direct comparison of scanning tunneling microscopy and high resolution core level photo-emission experiments provides a rationale for the mechanism of formation of a two dimensional (2D) binary alloy (1/3 mono-layer (ML) Sn(1-…
To every minimal model of a complete local isolated cDV singularity Donovan--Wemyss associate a finite dimensional symmetric algebra known as the contraction algebra. We construct the first known standard derived equivalences between these…
We present molecular dynamics simulations of a binary Lennard-Jones mixture at temperatures below the kinetic glass transition. The ``mobility'' of a particle is characterized by the amplitude of its fluctuation around its average position.…