论文标题
一种生成基于晶体的分子结构的方法论原子模拟
A Methodology to Generate Crystal-based Molecular Structures for Atomistic Simulations
论文作者
论文摘要
我们提出了一种系统的方法来构建通常需要作为计算化学研究的输入所需的基于晶体的分子结构。这些结构包括具有周期性边界条件（PBC）和非周期性固体（例如Wulff结构）的晶体``平板''。我们还介绍了一种用正交PBC向量构建晶体平板的方法。这些方法已整合到我们的代码中，我们的代码，los alamos crystal cut cut（lcc），因此可以完全使用这些方法，并提供了这些方法，这些方法是开源的。手稿。
We propose a systematic method to construct crystal-based molecular structures often needed as input for computational chemistry studies. These structures include crystal ``slabs" with periodic boundary conditions (PBCs) and non-periodic solids such as Wulff structures. We also introduce a method to build crystal slabs with orthogonal PBC vectors. These methods are integrated into our code, Los Alamos Crystal Cut (LCC), which is open source and thus fully available to the community. Examples showing the use of these methods are given throughout the manuscript.
