相关论文: Symmetry-based computational search for novel bina…
Motivation: Thanks to the recent advances in structural biology, nowadays three-dimensional structures of various proteins are solved on a routine basis. A large portion of these contain structural repetitions or internal symmetries. To…
The theoretical framework, which is built from the first-principles results, is successfully developed for investigating emergent two-dimensional (2D) materials, as it is clearly illustrated by carbon substitution in silicene. Computer…
Most two-dimensional (2D) materials experimentally studied so far have hexagons as their building blocks. Only a few exceptions, such as PdSe2, are lower in energy in pentagonal phases and exhibit pentagons as building blocks. While theory…
Accelerating the discovery of structural materials is essential for applications in hard and refractory alloys, hypersonic platforms, nuclear systems, and other extreme environment technologies. Progress is often constrained by slow…
We detail the application of bounding volume hierarchies to accelerate second-virial evaluations for arbitrary complex particles interacting through hard and soft finite-range potentials. This procedure, based on the construction of…
Architected materials can achieve enhanced properties compared to their plain counterparts. Specific architecting serves as a powerful design lever to achieve targeted behavior without changing the base material. Thus, the connection…
Optimal recursive decomposition (or DR-planning) is crucial for analyzing, designing, solving or finding realizations of geometric constraint sytems. While the optimal DR-planning problem is NP-hard even for general 2D bar-joint constraint…
The Cairo tessellation refers to a pattern of type 2 pentagons that can pave an infinite plane without creating a gap or overlap. We reveal the hidden, layered Cairo tessellations in the pyrite structure with a general chemical formula of…
We find an infinite number of noncommutative geometries which posses a differential structure. They generalize the two dimensional noncommutative plane, and have infinite dimensional representations. Upon applying generalized coherent…
Topological materials with unconventional electronic properties have been investigated intensively for both fundamental and practical interests. Thousands of topological materials have been identified by symmetry-based analysis and ab…
A mixed basis approach based on density functional theory is employed for low dimensional systems. The basis functions are taken to be plane waves for the periodic direction multiplied by B-spline polynomials in the non-periodic direction.…
This document presents a combinatorial framework for analyzing assembly systems using generating functions. We explore the theory through concrete examples, such as linear polymers, and develop recursive equations to characterize valid…
The investigation of magnetic energy landscapes and the search for ground states of magnetic materials using ab initio methods like density functional theory (DFT) is a challenging task. Complex interactions, such as superexchange and…
High-throughput calculations are a very promising tool for screening a large number of compounds in order to discover new useful materials. Ternary intermetallic are thus investigated in the present work to find new compounds potentially…
The ability to control forces between sub-micron-scale building blocks offers considerable potential for designing new materials through self-assembly. A typical paradigm is to first identify a particular (crystal) structure that has some…
Isogeometric cohesive elements are presented for modeling two and three dimensional delaminated composite structures. We exploit the knot insertion algorithm offered by NURBS (Non Uniform Rational B-splines) to generate cohesive elements…
In geometry processing, symmetry is a universal type of high-level structural information of 3D models and benefits many geometry processing tasks including shape segmentation, alignment, matching, and completion. Thus it is an important…
Polymers that extend covalently in two dimensions have attracted recent attention as a means of combining the mechanical strength and in-plane energy conduction of conventional two-dimensional (2D) materials with the low densities,…
The ability to automatically discover interpretable mathematical models from data could forever change how we model soft matter systems. For convex discovery problems with a unique global minimum, model discovery is well-established. It…
Efficient screening of chemicals is essential for exploring new materials. However, the search space is astronomically large, making calculations with conventional computers infeasible. For example, an $N$-component system of organic…