Related papers: A Methodology to Generate Crystal-based Molecular …
This paper introduces a new structural phase field crystal (PFC) type model that expands the PFC methodology to a wider class of structurally complex crystal structures than previously possible. Specifically, our new approach allows for…
Smectic liquid crystals are materials formed by stacking deformable, fluid layers. Though smectics prefer to have flat, uniformly-spaced layers, boundary conditions can impose curvature on the layers. Since the layer spacing and curvature…
Random quantum circuits continue to inspire a wide range of applications in quantum information science and many-body quantum physics, while remaining analytically tractable through probabilistic methods. Motivated by an interest in…
Identifying local structural motifs and packing patterns of molecular solids is a challenging task for both simulation and experiment. We demonstrate two novel approaches to characterize local environments in different polymorphs of…
We introduce a construction to embed a quasiperiodic lattice of obstacles into a single unit cell of a higher-dimensional space, with periodic boundary conditions. This construction transparently shows the existence of channels in these…
With ab initio codes that employ three-dimensional periodic boundary conditions, the slab-and-vacuum model has proven invaluable for the derivation of energetic, atomistic, and electronic properties of materials. Within this approach, polar…
Through extensive molecular simulations we determine a phase diagram of attractive, flexible polymer chains in two and three dimensions. A surprisingly rich collection of distinct crystal morphologies appear, which can be finely tuned…
The large amount of powder diffraction data for which the corresponding crystal structures have not yet been identified suggests the existence of numerous undiscovered, physically relevant crystal structure prototypes. In this paper, we…
Nuclear Magnetic Resonance (NMR) spectroscopy is particularly well-suited to determine the structure of molecules and materials in powdered form. Structure determination usually proceeds by finding the best match between experimentally…
We develop an algorithm for bosonic path integral molecular dynamics (PIMD) simulations with periodic boundary conditions (PBC) that scales quadratically with the number of particles. Path integral methods are a powerful tool to simulate…
Computational chemistry allows researchers to experiment in sillico: by running a computer simulations of a biological or chemical processes of interest. Molecular dynamics with molecular mechanics model of interactions simulates N-body…
We propose a new method based on variational principle for analysis of photonic crystal (PC) slabs. Most of the methods used today treat PC slab as a three-dimensional (3D) crystal and this makes them very time and/or memory consuming. In…
Atomistic simulations generate large volumes of noisy structural data, yet extracting phase labels and continuous order parameters (OPs) in a robust and general manner remains challenging. Existing tools are often specialized to a limited…
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…
The development of accurate and efficient machine learning models for predicting the structure and properties of molecular crystals has been hindered by the scarcity of publicly available datasets of structures with property labels. To…
Stable or metastable crystal structures of assembled atoms can be predicted by finding the global or local minima of the energy surface within a broad space of atomic configurations. Generally, this requires repeated first-principles energy…
Over the last few years, crystalline topology has been used in photonic crystals to realize edge- and corner-localized states that enhance light-matter interactions for potential device applications. However, the band-theoretic approaches…
Computer simulations of simple model systems for liquid crystals are briefly reviewed, with special emphasis on systems of ellipsoids. First, we give an overview over some of the most commonly studied systems (ellipsoids, Gay-Berne…
Determining crystal structures from powder X-ray diffraction (PXRD) has been a significant challenge in materials science, particularly when experimental data contain noise or the target structure has a high complexity. While recent AI…
A novel Genetic Algorithm is described that is suitable for determining the global minimum energy configurations of crystal structures and which can also be used as a polymorph search technique. This algorithm requires no prior assumptions…