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Statistical learning methods show great promise in providing an accurate prediction of materials and molecular properties, while minimizing the need for computationally demanding electronic structure calculations. The accuracy and…
We consider an infinitesimal volume where there are many rigid molecules of the same kind, and discuss the description and classification of the local anisotropy in this volume by tensors. First, we examine the symmetry of a rigid molecule,…
Functional nanoparticles (NPs) have gained significant attention as a promising application in various fields, including sensor, smart coating, drug delivery, and more. Here, we propose a novel mechanism assisted by machine-learning…
Coordinate descent methods have considerable impact in global optimization because global (or, at least, almost global) minimization is affordable for low-dimensional problems. Coordinate descent methods with high-order regularized models…
We systematically investigate the self-assembly of anisotropic cone-shaped particles decorated by ring-like attractive patches. We demonstrate that the self-assembled clusters, which arise due to the conical particle's anisotropic shape…
Efficient structure search is a major challenge in computational materials science. We present a modification of the basin hopping global geometry optimization approach that uses a curvilinear coordinate system to describe global trial…
Out-of-time-order correlators (OTOCs) are central probes of quantum scrambling, and their generalizations have recently become key primitives for both benchmarking quantum advantage and learning the structure of Hamiltonians. Yet their…
The symmetry-constrained response tensors on transport, optical, and electromagnetic effects are of central importance in condensed matter physics because they can guide experimental detections and verify theoretical calculations. These…
It is widely accepted that self-assembling building blocks is one of the promising ways for engineering new materials. Recent years reveal substantial progress in fabricating colloidal particles, polymer blocks and supramolecular aggregates…
Self Organizing Map (SOM) has been applied into several classical modeling tasks including clustering, classification, function approximation and visualization of high dimensional spaces. The final products of a trained SOM are a set of…
We report the discovery of a mixed orientational structure in the quasi-one-dimensional fluid of hard non-spherical bodies with the exact calculation of the thermodynamic and structural quantities using the transfer operator method. The…
A major challenge in the field of nanosciences is the assembly of anisotropic nano objects into aligned structures. The way the objects are aligned determines the physical properties of the final material. In this work, we take a closer…
The question how complex systems become more organized and efficient with time is open. Examples are, the formation of elementary particles from pure energy, the formation of atoms from particles, the formation of stars and galaxies, the…
Due to the lack of long-range order, it remains challenging to characterize the structure of disordered solids and understand the nature of the glass transition. Here we propose a new structural order parameter by taking into account…
Smectic materials represent a unique state between fluids and solids, characterized by orientational and partial positional order, making them notoriously difficult to model, particularly in confining geometries. We propose a complex order…
Optical orthogonal codes (OOCs) are sets of $(0,1)$-sequences with good auto- and cross-correlation properties. They were originally introduced for use in multi-access communication, particularly in the setting of optical CDMA…
Out-of-time-ordered correlators (OTOCs) are of crucial importance for studying a wide variety of fundamental phenomena in quantum physics, ranging from information scrambling to quantum chaos and many-body localization. However, apart from…
The nucleation kinetics of the rotator phase in hard cuboctahedra, truncated octahedra, and rhombic dodecahedra is simulated via a combination of Forward Flux Sampling and Umbrella Sampling. For comparable degree of supersaturation, the…
We study an experimental system of hard granular squares in two dimensions, energized by vibration. The interplay of order in the orientations and positions of anisotropic particles allows for a rich set of phases. We measure the structure…
Nanoscientists have long conjectured that adjacent nanoparticles aggregate with one another in certain preferential directions during a chemical synthesis of nanoparticles, which is referred to the oriented attachment. For the study of the…