Related papers: Quantitative Chemistry and the Discrete Geometry o…
The atomic-level structures of liquids and glasses are amorphous, lacking long-range order. We characterize the atomic structures by integrating radial distribution functions (RDF) from molecular dynamics (MD) simulations for several…
The geometry of the symplectic structures and Fubini-Study metric is discussed. Discussion in the paper addresses geometry of Quantum Mechanics in the classical phase space. Also, geometry of Quantum Mechanics in the projective Hilbert…
The relation between the notion of crystalline symmetry and characteristic time intervals when this symmetry could be observed is analyzed. Several time scales are shown to exist for a system of interacting particles. It is only when the…
In this work we consider bubbles that can form spontaneously when a two-dimensional (2D) crystal is transferred to a substrate with gases or liquids trapped at the crystal-substrate interface. The underlying mechanics may be described by a…
We study avenues to shape multistability and shape-morphing in flexible crystalline membranes of cylindrical topology, enabled by glide mobility of dislocations. Using computational modeling, we obtain states of mechanical equilibrium…
Point defects are ubiquitous in two dimensional crystals and play a fundamental role in determining their mechanical and thermodynamical properties. When crystals are formed on a curved background, finite length grain boundaries (scars) are…
The equilibrium shape of crystals is a fundamental property of both aesthetic appeal and practical import. It is also a visible macro-manifestation of the underlying atomic-scale forces and chemical makeup, most conspicuous in…
Structural correlations at a liquid-solid interface were explored with molecular dynamics simulations of a model aluminium system using the Ercolessi-Adams potential and up to 4320 atoms. Substrate atoms were pinned to their equilibrium…
Quasicrystals are unique materials characterized by long-range order without periodicity. They are observed in systems such as metallic alloys, soft matter, and particle simulations. Unlike periodic crystals, which are invariant under…
Adaptive quantum design identifies the best broken-symmetry configurations of atoms and molecules that enable a desired target function response. In this work, numerical optimization is used to design atomic clusters with specified…
The theoretical basis of the phenomenon of effective and exact dimensional reduction, or holographic correspondence, is investigated in a wide variety of physical systems. We first derive general inequalities linking quantum systems of…
Electronic coupling and hence hybridization of atoms serve as the basis for the rich properties of the endless library of naturally occurring molecules. Colloidal quantum dots (CQDs) manifesting quantum strong confinement, possess atomic…
We investigate a counterintuitive geometric interaction between defects and curvature in thin layers of superfluids, superconductors and liquid crystals deposited on curved surfaces. Each defect feels a geometric potential whose functional…
One of the objectives of theories describing quantum dynamical geometry is to compute expectation values of geometrical observables. The results of such computations can be affected by whether or not matter is taken into account. It is thus…
How topological defects affect the dynamics of particles hopping between lattice sites of a distorted, two-dimensional crystal is addressed. Perturbation theory and numerical simulations show that weak, short-ranged topological disorder…
Geometric phases play a crucial role in diverse fields. In chemistry they appear when a reaction path encircles an intersection between adiabatic potential energy surfaces and the molecular wavefunction experiences quantum-mechanical…
Employing a recently developed method that is numerically accurate within a model space simulating the real-time dynamics of few-body systems interacting with macroscopic environmental quantum fields, we analyze the full dynamics of an…
Measuring similarities/dissimilarities between atomic structures is important for the exploration of potential energy landscapes. However, the cell vectors together with the coordinates of the atoms, which are generally used to describe…
From the theory of topological defect formation proposed for the early universe, the so called Kibble mechanism, it follows that the density correlation functions of defects and anti-defects in a given system should be completely determined…
The world of two-dimensional crystals is of great significance for the design and study of structural and functional materials with novel properties. The world of two-dimensional crystals is of great significance for the design and study of…