Related papers: A Methodology to Generate Crystal-based Molecular …
Crystal structure prediction (CSP) has proven to be a highly effective route for discovering new materials. Substantial advancements have been made in CSP of inorganic and molecular crystals, while hybrid materials, including metal-organic…
Scanning tunneling microscopes (STM) are used extensively for studying and manipulating matter at the atomic scale. In spite of the critical role of the STM tip, the control of the atomic-scale shape of STM tips remains a poorly solved…
We propose a simple linear scaling expression in reciprocal space for evaluating the ion--electron potential of crystalline solids. The expression replaces the long-range ion--electron potential with an equivalent localized charge…
We report a novel hybrid method of simultaneous atomistic simulation of solids in critical regions (contacts surfaces, cracks areas, etc.), along with continuum modeling of other parts. The continuum is treated in terms of quasi-atoms of…
Structure of cold dense matter at subnuclear densities is investigated by quantum molecular dynamics (QMD) simulations. We succeeded in showing that the phases with slab-like and rod-like nuclei etc. can be formed dynamically from hot…
Understanding the mechanisms underlying crystal formation is crucial. For most systems, crystallization typically goes through a nucleation process that involves dynamics that happen at short time and length scales. Due to this, molecular…
Accurate molecular crystal structure prediction is a fundamental goal in academic and industrial condensed matter research and polymorphism is arguably the biggest obstacle on the way. We tackle this challenge in the difficult case of the…
We describe a lattice Boltzmann algorithm to simulate liquid crystal hydrodynamics. The equations of motion are written in terms of a tensor order parameter. This allows both the isotropic and the nematic phases to be considered. Backflow…
We present a method of creation of photonic structures whose optical spectrum of the reflection coefficient has an arbitrary shape and has predetermined features. We develop an algorithm for the construction of a photonic crystal structure,…
We describe CPMC-Lab, a Matlab program for the constrained-path and phaseless auxiliary-field Monte Carlo methods. These methods have allowed applications ranging from the study of strongly correlated models, such as the Hubbard model, to…
A new method is presented to generate atomic structures that reproduce the essential characteristics of arbitrary material systems, phases, or ensembles. Previous methods allow one to reproduce the essential characteristics (e.g. chemical…
Machine learning interatomic potentials (MLIPs) are routinely used atomic simulations, but generating databases of atomic configurations used in fitting these models is a laborious process, requiring significant computational and human…
In this work, phase diagrams of a modified two-mode phase-field crystal (PFC) that show two-dimensional (2D) and three-dimensional (3D) crystallographic structures were determined by utilizing a free energy minimization method. In this…
In the field of material design, traditional crystal structure prediction approaches require extensive structural sampling through computationally expensive energy minimization methods using either force fields or quantum mechanical…
Discovering new materials is a challenging task in materials science crucial to the progress of human society. Conventional approaches based on experiments and simulations are labor-intensive or costly with success heavily depending on…
We propose a new paradigm for realizing bound states in the continuum (BICs) by engineering the environment of a system to control the number of available radiation channels. Using this method, we demonstrate that a photonic crystal slab…
In many cases, the stability of complex structures in colloidal systems is enhanced by a competition between different length scales. Inspired by recent experiments on nanoparticles coated with polymers, we use Monte Carlo simulations to…
Cellular solids are a class of materials that have many interesting engineering applications, including ultralight structural materials. The traditional method for analyzing these solids uses convex uniform polyhedral honeycombs to…
Global optimization of crystal compositions is a significant yet computationally intensive method to identify stable structures within chemical space. The specific physical properties linked to a three-dimensional atomic arrangement make…
A theoretical model of shape-anisometric particles embedded in a cubic lattice is formulated for binary mixtures combining rod-like, plate-like and spherical particles. The model aims at providing a tool for the prediction and…