使用混合轨道基础的温度可转移紧固结合模型
Martin Schwade1, Maximilian J Schilcher1, Christian Reverón Baecker1
1Physics Department, TUM School of Natural Sciences, Technical University of Munich, 85748 Garching, Germany.
The Journal of chemical physics
|April 1, 2024
概括
我们开发了一种基于物理的紧密结合模型,用于在有限温度下高效,准确的半导体性能计算. 这种方法将参数最小化并提高温度可转移性,优于以前的方法.
科学领域:
- 材料科学 材料科学 材料科学
- 计算物理 计算物理
- 凝聚物质物理学 凝聚物质物理学
背景情况:
- 有限温度计算对于理解材料属性至关重要,但在计算上是密集的.
- 像紧密结合和机器学习这样的现有方法在温度可转移性和数据效率方面扎.
- 准确建模温度依赖的电子属性仍然是一个重大挑战.
研究的目的:
- 开发一种新的紧固结合模型,以高效准确地计算温度依赖的半导体特性.
- 以数据高效的方式提高电子结构模型的温度可转移性.
- 为材料在高温下提供一个计算上可行的替代方案,而不是昂贵的第一原则计算.
主要方法:
- 使用混合轨道基础函数开发了一个基于物理的紧密结合模型.
- 数字集成的原子轨道来确定取决于距离的矩阵元素.
- 使用密度函数理论优化模型参数,并通过分子动力学模拟进行测试.
主要成果:
- 拟议的紧固结合模型需要最小的参数集,易于优化.
- 该模型在没有明确的温度适配的情况下应用于分子动力学轨迹时,证明了良好的温度可转移性.
- 在高温下对甲的电子特性进行了准确的预测,热膨胀效应对现场条件至关重要.
结论:
- 开发的紧固结合模型为计算半导体的温度依赖性质提供了一种高效和准确的方法.
- 以物理为基础的设计,特别是结合热膨胀,是实现高温度高精度的关键.
- 这种方法通过降低计算成本,为加速材料发现和设计提供了一个有希望的途径.
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