新一代有效的核心潜力:精选的化物和重元素
Haihan Zhou1, Benjamin Kincaid1, Guangming Wang1
1Department of Physics, North Carolina State University, Raleigh, North Carolina 27695-8202, USA.
The Journal of chemical physics
|February 23, 2024
概括
针对Y,Zr和Gd等重元素和f元素开发了新的相关性一致的有效核心潜力 (ccECPs),提高了化学应用中的精度和可转移性.
科学领域:
- 计算化学的计算化学
- 量子化学 是一个量子化学.
- 材料科学 材料科学 材料科学
背景情况:
- 有效核心潜力 (ECP) 对于简化重原子的电子结构计算至关重要.
- 与相关性一致的ECP (ccECP) 通过系统地包括电子相关性来提高准确性.
- 由于其大型核心和复杂的电子结构,重型和f型元素在ECP构造中存在独特的挑战.
研究的目的:
- 为关键的重元素和f元素构建新的相关性一致的有效核心潜力 (ccECPs).
- 为了确保这些ccECP平衡精度,价值空间大小和可转移性.
- 开发适合用于平面波计算代码的ccECP.
主要方法:
- 旋转轨道 (SO) 的构造在相对论合集群框架内平均了相对论有效潜力 (AREP).
- 优化使用目标函数的单粒子特征,以增强收.
- 通过化物和氧化物分子的结合曲线来调整可转移性.
- 专门为f元素进行核心-价值分区,包括价值空间中的4f子shell.
主要成果:
- 为Y,Zr,Nb,Rh,Ta,Re,Pt,Gd和Tb开发准确和可转移的ccECP.
- 成功处理与f元素相关的挑战,例如大型核心和接近退化.
- ccECP在准确性和计算效率之间取得了良好的平衡.
- 开发的潜能与合理的能量切断处的平面波代码兼容.
结论:
- 新开发的ccECP为计算研究重元素和f元素提供了可靠和高效的工具.
- 这些潜力有助于在材料科学和化学领域进行准确的研究.
- 该方法为构建具有挑战性的元素的ECP提供了一个强大的方法.
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