Related papers: Quantitative Chemistry and the Discrete Geometry o…
In several approaches towards a quantum theory of gravity, such as group field theory and loop quantum gravity, quantum states and histories of the geometric degrees of freedom turn out to be based on discrete spacetime. The most pressing…
Topological defects are an essential part of the structure and dynamics of all liquid crystals, and they are particularly important in experiments and simulations on active liquid crystals. In a recent paper, Vromans and Giomi [Soft Matter,…
Machine Learning (ML) techniques are revolutionizing the way to perform efficient materials modeling. Nevertheless, not all the ML approaches allow for the understanding of microscopic mechanisms at play in different phenomena. To address…
Materials property predictions have improved from advances in machine learning algorithms, delivering materials discoveries and novel insights through data-driven models of structure-property relationships. Nearly all available models rely…
The application of geometry to physics has provided us with new insightful information about many physical theories such as classical mechanics, general relativity, and quantum geometry (quantum gravity). The geometry also plays an…
A two-dimensional or quasi-two-dimensional nematic liquid crystal refers to a surface confined system. When such a system is further confined by external line boundaries or excluded from internal line boundaries, the nematic directors form…
An increasing variety of crystal structures has been observed in soft condensed matter over the past two decades, surpassing most expectations for the diversity of arrangements accessible through classical driving forces. Here, we survey…
We extend the phase field crystal model to accommodate exact atomic configurations and vacancies by requiring the order parameter to be non-negative. The resulting theory dictates the number of atoms and describes the motion of each of…
The optical properties of solids are governed not only by their energy band dispersions but also by the quantum geometry of Bloch states. While the role of energy bands in determining the perceived optical appearance of materials, such as…
The quasi-independent curvilinear coordinate approximation (QUICCA) method [K. N\'emeth and M. Challacombe, J. Chem. Phys. {\bf 121}, 2877, (2004)] is extended to the optimization of crystal structures. We demonstrate that QUICCA is valid…
Molecular crystals often exist in multiple competing polymorphs, showing significantly different physico-chemical properties. Computational crystal structure prediction is key to interpret and guide the search for the most stable or useful…
Nematic liquid crystals confined to geometrically as well as chemically patterned substrate on one end and a flat substrate with strong anchoring on the other is studied using non-Boltzmann Monte Carlo methods. We observe significant…
The paper aims to reveal the relationship between the geometrical features and linear and nonlinear optical properties of InAs quantum dots (QDs). This problem is justified by the extreme variety offered by the recent advances in growth…
The fundamental issues of symmetry related to chirality are discussed and applied to simple situations relevant to liquid crystals. We show that any chiral measure of a geometric object is a pseudoscalar (invariant under proper rotations…
We study the three-dimensional structure formation when atoms are deposited onto a substrate with a decagonal quasicrystalline order. Molecular-dynamicscalculations show that the adsorbate layer consists of ordered nano-scale domains with…
Much of our understanding of complex structures is based on simplification: for example, metal-organic frameworks are often discussed in the context of "nodes" and "linkers", allowing for a qualitative comparison with simpler inorganic…
Rings comprising chemically bonded atoms are essential topological motifs for the structural ordering of network-forming materials. Quantification of such larger motifs beyond short-range pair correlation is essential for understanding the…
The interplay between order and geometry in soft condensed matter systems is an active field with many striking results and even more open problems. Ordered structures on curved surfaces appear in multi-electron helium bubbles, viral and…
Recent studies point out far-reaching connections between the topological characteristics of structural glasses and their material properties, paralleling results in quantum physics that highlight the relevance of the nature of the…
The exceptional electronic, optical and chemical properties of two-dimensional materials strongly depend on the 3D atomic structure and crystal defects. Using Re-doped MoS2 as a model, here we develop scanning atomic electron tomography…