Related papers: Symmetric Molecular Dynamics
We present a theory of the dynamics of monatomic liquids built on two basic ideas: (1) The potential surface of the liquid contains three classes of intersecting nearly-harmonic valleys, one of which (the ``random'' class) vastly outnumbers…
Quantum 3D R-matrix in the classical (i.e. functional) limit gives a symplectic map of dynamical variables. The corresponding 3D evolution model is considered. An auxiliary problem for it is a system of linear equations playing the role of…
We propose a new model for the description of complex granular particles and their interaction in molecular dynamics simulations of granular material in two dimensions. The grains are composed of triangles which are connected by deformable…
We demonstrate, using examples from $2$ and $3$-dimensions, a systematic method of finding all possible periodic arrangements of a given molecule or molecules such that the arrangements have the symmetry of a given space group. The…
We propose a new model for the description of complex granular particles and their interaction in molecular dynamics simulations of granular material in two dimensions. The grains are composed of triangles which are connected by deformable…
A formalism is presented in which quantum particle dynamics can be developed on its own rather than `quantization' of an underlying classical theory. It is proposed that the unification of probability and dynamics should be considered as…
We use molecular dynamics (MD) to simulate an unstable homogeneous mixture of binary fluids (AB), confined in a slit pore of width $D$. The pore walls are assumed to be flat and structureless, and attract one component of the mixture (A)…
We report a molecular dynamics simulation demonstrating that a columnar liquid crystal, commonly formed by disc-shaped molecules, can be formed by identical particles interacting via a spherically symmetric potential. Upon isochoric cooling…
Novel geometries can be created by coupling internal states of atoms or molecules to mimic movement in real-space
Molecular dynamics is a powerful simulation tool to explore material properties. Most of the realistic material systems are too large to be simulated with first-principles molecular dynamics. Classical molecular dynamics has lower…
Crystal structure prediction (CSP), which aims to predict the three-dimensional atomic arrangement of a crystal from its composition, is central to materials discovery and mechanistic understanding. However, given the composition in a unit…
Metallic glasses have so far attracted considerable attention for their applications as bulk materials. However, new physics and applications often emerge by dimensional reduction from three dimension (3D) to two dimension (2D). Here, we…
Inspired by the geometrical methods allowing the introduction of mechanical systems confined in the plane and endowed with exotic galilean symmetry, we resort to the Lagrange-Souriau 2-form formalism, in order to look for a wide class of 3D…
A manifestly Lorentz-covariant calculus based on two matrix-coordinates and their associated derivatives is introduced. It allows formulating relativistic field theories in any even-dimensional spacetime. The construction extends a…
Automating molecular design using deep reinforcement learning (RL) has the potential to greatly accelerate the search for novel materials. Despite recent progress on leveraging graph representations to design molecules, such methods are…
Based on a novel concept of multiplicative multiscale decomposition, we have derived a multiscale micromorphic molecular dynamics (MMMD)to extent the (Andersen)-Parrinello-Rahman molecular dynamics to mesoscale and macroscale. The…
Crystals which have a uniform distribution of defects are endowed with a Lie group description which allows one to construct an associated discrete structure. These structures are in fact the discrete subgroups of the ambient Lie group. The…
An amalgamate of nematic liquid crystals and active matter, referred to as living liquid crystals, is a promising self-healing material with futuristic applications for targeted delivery of information and micro-cargo. We provide a…
We discuss the variety of coordinates often used to characterize the coherent state classical limit of an algebraic model. We show selection of appropriate coordinates naturally motivates a procedure to generate a single particle…
Symmetry is at the heart of much of mathematics, physics, and art. Traditional geometric symmetry groups are defined in terms of isometries of the ambient space of a shape or pattern. If we slightly generalize this notion to allow the…