阿比尼特2025:对固体和纳米材料进行预测建模的新能力
Matthieu J Verstraete1,2,3, Joao Abreu1, Guillaume E Allemand1,3
1NanoMat/Q-Mat, Université de Liège (B5), B-4000 Liège, Belgium.
The Journal of chemical physics
|October 29, 2025
概括
阿比尼特软件包现在包括用于材料科学模拟的高级功能,增强其对地面和激发状态的功能. 这些更新提高了现代硬件的性能,并整合了机器学习,以实现更广泛的科学发现.
科学领域:
- 计算材料科学科学 计算材料科学
- 凝聚物质物理学 凝聚物质物理学
- 量子化学 是一个量子化学.
背景情况:
- 阿比尼特是密度函数理论 (DFT) 和相关属性的关键科学软件包.
- 该领域是由不断发展的硬件,高吞吐量计算和机器学习集成驱动的.
- 之前的版本在处理复杂的激发状态和特定材料特性方面存在局限性.
研究的目的:
- 介绍过去五年在Abinit实施的新型科学和技术特征.
- 为了增强Abinit对地面状态,激发状态和响应属性的能力.
- 将Abinit适应现代计算需求,包括GPU加速和自动化工作流.
主要方法:
- 对受约束的基本状态 (电荷,旋转,温度) 实施新方法.
- 扩展密度函数扰动理论的延伸,用于柔电和极子.
- 对激发状态的多体框架 (GW,动态平均场理论,合集群) 的集成.
- 开发GPU加速和增强并行性,用于高性能计算.
- 纳入第二原则方法和大规模模拟的自动化工作流程.
主要成果:
- 在模拟受约束的基本状态和复杂的材料特性方面取得了重大进展.
- 使用先进的多体技术计算兴奋状态的增强功能.
- 通过GPU和并行处理提高了计算效率和可扩展性.
- 成功整合机器学习和自动化工作流程,以实现高通量材料发现.
- 证明了模拟数百或数千种材料的复制能力.
结论:
- 阿比尼特已经得到了新的科学和技术特征的大幅升级,扩大了其在材料科学领域的范围.
- 更新后的软件能够更好地处理现代硬件上的复杂计算,包括GPU加速.
- 新的工作流程和方法促进了大规模的可重复材料模拟,加速了科学发现.
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