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在大型系统中使用实时空间密度函数理论计算的预测人口分析进行化学结合.

Kartick Ramakrishnan1, Sai Krishna Kishore Nori1, Seung-Cheol Lee2

  • 1Department of Computational and Data Sciences, Indian Institute of Science, Bangalore 560012, India.

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|June 20, 2023
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概括

我们使用密度函数理论 (DFT-FE) 开发了一种可扩展的计算方法,用于分析大型材料系统中的化学键. 这种方法有效地从复杂材料中提取粘合信息,帮助设计用于储存等应用的新材料.

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科学领域:

  • 计算材料科学 计算材料科学
  • 量子化学是一种量子化学.
  • 固态物理 固态物理

背景情况:

  • 从大规模密度函数理论 (DFT) 计算中提取化学键信息在计算上具有挑战性.
  • 现有的方法可能与含有数千个原子或多种边界条件 (周期性,半周期性,非周期性) 的系统扎.

研究的目的:

  • 为基于实体空间有限元素 (FE) 的Kohn-Sham DFT (DFT-FE) 中预测人口分析提供一种高效和可扩展的计算方法.
  • 为了从大规模的材料模拟中提取详细的化学结合信息.

主要方法:

  • 预测重叠和汉密尔顿群体的数学表达式的导出.
  • 为多节点CPU架构开发可扩展的数值实现程序.
  • 在DFT-FE代码中,投射FE分离的Kohn-Sham轨道或哈密尔顿式到局部原子中心的基础集.

主要成果:

  • 在同一FE网格上实施一个统一的基础状态DFT计算和人口分析框架.
  • 与LOBSTER代码进行基准测试,证明了周期性和非周期性系统的准确性和性能.
  • 在-碳纳米粒子中成功应用化吸收的案例研究.

结论:

  • 开发的DFT-FE方法为大型材料系统的定量化学结合分析提供了可扩展和高效的方法.
  • 这有助于研究复杂的材料,例如用于储存气的材料.
  • 统一的框架简化了从DFT计算到债券分析的过程.