npj:量子仿真软件—该“合体”了
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来自美国Argonne国家实验室材料科学与分子工程中心的Govoni等,提出了一种代码策略:通过开发可互操作的代码,有效地实现相互耦合,来执行复杂的任务,从而构建出一套简单、流程化的计算方案,来预测和设计不同种类材料的多样特性。以有效地相互耦合以执行复杂的任务,从而构建简单,精简的计算方案,以预测和设计多种材料的多种特性。使用该策略,作者模拟了材料的结构和光谱性质,包括催化化学反应,量子材料中的缺陷,以及热和电荷传输。作者提出的耦合计算策略,通过定义算法的缩放比例,可以在不同的体系结构上执行不同的属性或计算的不同部分。重要的是,该代码有望对材料的属性进行模块化仿真,从而大大加快适用于各种不同系统模拟软件的开发,有效地拓宽了量子仿真的范围。
该文近期发表于npj Computational Materials 7: 32 (2021),英文标题与摘要如下,点击左下角“阅读原文”可以自由获取论文PDF。
Code interoperability extends the scope of quantum simulations
Marco Govoni, Jonathan Whitmer, Juan de Pablo, Francois Gygi & Giulia Galli
The functionality of many materials is critically dependent on the integration of dissimilar components and on the interfaces that arise between them. The description of such heterogeneous components requires the development and deployment of first principles methods, coupled to appropriate dynamical descriptions of matter and advanced sampling techniques, in order to capture all the relevant length and time scales of importance to the materials’ performance. It is thus essential to build simple, streamlined computational schemes for the prediction and design of multiple properties of broad classes of materials, by developing interoperable codes which can be efficiently coupled to each other to perform complex tasks. We discuss the use of interoperable codes to simulate the structural and spectroscopic characterization of materials, including chemical reactions for catalysis, the description of defects for quantum information science, and heat and charge transport.
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