Related papers: A Methodology to Generate Crystal-based Molecular …
We describe a general method to model multicomponent ordered crystals using the phase-field crystal (PFC) formalism. As a test case, a generic B2 compound is investigated. We are able to produce a line of either first-order or second-order…
We investigate the formation of photonic bound states in the continuum (BICs) in photonic crystal slabs from an analytical perspective. Unlike the stationary at-$\Gamma$ BICs which origin from the geometric symmetry, the tunable…
Molecular dynamics simulations are used to study structure formation in simple model polymer chains that are subject to excluded volume and torsional interactions. The changing conformations exhibited by chains of different lengths under…
Crystal structure prediction has been a subject of topical interest, but remains a substantial challenge, especially for complex structures as it deals with the global minimization of the extremely rugged high-dimensional potential energy…
In this paper, we propose a method to build molecular cages designed to capture a specific substrate. We model a cage as a graph of atoms with coordinates in space, and several constraints on their edges (degree, length and angle). We use a…
This study aims at finding a method for constructing molecular dynamics like models using the formalism of cellular automata for fast simulation of fluid dynamic systems (including compressible phenomena). In as much as the results…
Recognition of structure prototypes from tremendous known inorganic crystal structures has been an important subject beneficial for material science research and new materials design. The existing databases of inorganic crystal structure…
Complex crystal structures are composed of multiple local environments, and how this type of order emerges spontaneously during crystal growth has yet to be fully understood. We study crystal growth across various structures and along…
Crystal structure prototype data have become a useful source of information for materials discovery in the fields of crystallography, chemistry, physics, and materials science. This work reports the development of a robust and efficient…
Coulomb plasmas crystallize in a number of physical systems, such as dusty plasmas, neutron star crusts, and white dwarf cores. The crystal structure of the one component and binary plasma has received significant attention in the…
We investigate crystal nucleation in supersaturated colloid suspensions using enhanced molecular dynamics simulations augmented with machine learning techniques. The simulations reveal that crystallization in the model colloidal system…
We extend the selected columns of the density matrix (SCDM) methodology [J. Chem. Theory Comput. 2015, 11, 1463--1469]---a non-iterative procedure for generating localized occupied orbitals for condensed-phase systems---to the construction…
Lattice models or structures are geometrical objects with mathematical forms, that are used to represent physical systems. They have been used widely in diverse fields, namely, in condensed matter physics, to study degrees of freedom of…
Three-dimensional lattices are fundamental to solid-state physics. The description of a lattice with an atomic basis constitutes the necessary information to predict solid phase properties and evolution. Here, we present a new algorithm for…
The interplay between crystal nucleation and the structure of the metastable fluid has been a topic of significant debate over recent years. In particular, it has been suggested that even in simple model systems such as hard or charged…
In this work, we review previously developed coarse-grained (CG) particle models for biological membrane and red blood cells (RBCs) and discuss the advantages of the CG particle method over the continuum and atomic simulations on modeling…
We present a novel method for predicting binary phase diagrams through the automatic construction of a minimal basis set of representative templates. The core assumption is that any materials space can be divided into a small number of…
In simulations of crystals, unlike liquids or gases, it may happen that the properties of the studied system depend not only on the volume of the simulation cell but also on its shape. For such cases it is desirable to change the shape of…
Crystal structures are characterized by atomic bases within a primitive unit cell that repeats along a regular lattice throughout 3D space. The periodic and infinite nature of crystals poses unique challenges for geometric graph…
Hyperbolic lattices are a revolutionary platform for tabletop simulations of holography and quantum physics in curved space and facilitate efficient quantum error correcting codes. Their underlying geometry is non-Euclidean, and the absence…