Related papers: Relationship between Structure and Dynamics of an …
Using Monte Carlo and molecular dynamics simulations, we investigate the equilibrium phase behavior of a monodisperse system of Mackay icosahedra. We define the icosahedra as polyatomic molecules composed of a set of Lennard-Jones…
We introduce a simple "patchy particle" model to study the thermodynamics and dynamics of self-assembly of homomeric protein complexes. Our calculations allow us to rationalize recent results for dihedral complexes. Namely, why evolution of…
Field-induced assembly of colloidal particles into structures of desired configurations is extremely relevant from the viewpoint of producing field-assembled micro-swimmers and reconfigurable smart materials. However, the behaviour of…
Molecular Cloud Complexes (MCCs) are highly structured and ``turbulent''. Observational evidence suggests that MCCs are dynamically dominated systems, rather than quasi-equilibrium entities. The observed structure is more likely a…
A growing body of experiments display indirect evidence of icosahedral structures in supercooled liquid metals. Computer simulations provide more direct evidence but generally rely on approximate interatomic potentials of unproven accuracy.…
We report a molecular dynamics simulation of a supercooled simple monatomic glass-forming liquid. It is found that the onset of the supercooled regime results in formation of distinct domains of slow diffusion which are confined to the…
In-Context Learning (ICL) has significantly expanded the general-purpose nature of large language models, allowing them to adapt to novel tasks using merely the inputted context. This has motivated a series of papers that analyze tractable…
Quasicrystals are intriguing ordered structures characterized by the lack of translational symmetry and the existence of rotational symmetry. The tiling of different geometric units such as triangles and squares in two-dimensional space can…
In quasicrystals, the phason degree of freedom and the inherent anharmonic potentials lead to complex dynamics which cannot be described by the usual phonon modes of motion. We have constructed simple one-dimensional model systems, the…
We model the quasicrystal-related structure CaCd$_6$, a bcc packing of icosahedral clusters containing tetrahedra which undergo orientational orderings at T<100 K. We use general schemes to evaluate an effective Hamltonian for…
We develop a general framework to study hyperuniformity of various mathematical models of quasicrystals. Using this framework we provide examples of non-hyperuniform quasicrystals which unlike previous examples are not limit-quasiperiodic.…
We use molecular dynamics simulations to study the driven phases of particles such as vortices or colloids moving over a decagonal quasiperiodic substrate. In the regime where the pinned states have quasicrystalline ordering, the driven…
Most existing causal structure learning methods assume data collected from one environment and independent and identically distributed (i.i.d.). In some cases, data are collected from different subjects from multiple environments, which…
The structural description for the intriguing link between the fast vibrational dynamics and slow diffusive dynamics in glass-forming systems is one of the most challenging issues in physical science. Here, in a model of metallic…
Quasicrystals exhibit superconductivity under the unique interplay of long-range order and strong inhomogeneity, distinguishing them from both crystalline and amorphous systems. Understanding how this structural complexity affects…
Artificial quasicrystals are nowadays routinely manufactured, yet only two naturally occurring examples are known. We present a class of systems with the potential to be realized both artificially and in nature, in which the lowest energy…
Accurate and efficient prediction of electronic wavefunctions is central to ab initio molecular dynamics (AIMD) and electronic structure theory. However, conventional ab initio methods require self-consistent optimization of electronic…
The coherent dynamics of bubble clusters in liquid are of fundamental and industrial importance and are elusive due to the complex interactions of disordered bubble oscillations. Here we introduce and demonstrate unsupervised learning of…
The structure-thermodynamic stability relationship in vitreous silica is investigated using machine learning and a library of 24,157 inherent structures generated from melt-quenching and replica exchange molecular dynamics simulations. We…
Transition metal dichalcogenides exhibit a wide range of semiconducting, metallic, correlated, and topological electronic states that arise from strong coupling between lattice structure, dimensionality, and electronic degrees of freedom.…