关于"通过解决小数电子问题来推进密度函数的边界"的评论
Igor S Gerasimov1, Timofey V Losev2,3, Evgeny Yu Epifanov2,4
1Department of Chemistry, Kyungpook National University, Daegu 41566, South Korea.
这项研究质疑DM21密度函数的准确性, 作者证明了DM21
科学领域:
- 计算化学
- 量子力学
- 材料科学
背景情况:
- 使用神经网络开发了DM21密度函数,并使用分数电荷 (FC) 和分数旋转 (FS) 系统进行训练.
- 柯克帕特里克和其他人. 据称DM21对高度相关的化学系统具有很高的精度.
研究的目的:
- 对DM21密度函数的概括能力进行批判性评估.
- 对具有强相关性的系统重新评估DM21的声称准确性.
主要方法:
- 对DM21的概括性能进行分析.
- 对DM21在FC和FS系统上的准确性进行重新检查.
主要成果:
- 发表的证据不支持DM21对强烈相关的系统的概括能力.
- 据称DM21的卓越准确性需要进一步的调查和验证.
结论:
- 对于强烈相关的系统,DM21的概括性能需要重新评估.
- 这些发现挑战了DM21的准确性.
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