从催化学到量子的教训:构建可访问和准确的点缺陷第一原则模型的一般策略
1Department of Chemistry, Lehigh University, Bethlehem, Pennsylvania 18015, United States.
The journal of physical chemistry. C, Nanomaterials and interfaces
|November 29, 2023
概括
计算材料化学的进步使材料属性的准确预测成为可能. 这加快了针对定制材料应用的新兴剂的发现.
科学领域:
- 计算材料 化学 化学
- 材料科学 材料科学 材料科学
- 量子化学 是一个量子化学.
背景情况:
- 缺陷和补充剂极大地影响材料的性质,但机械的理解在实验上具有挑战性.
- 传统的计算方法通常需要经验性拟合,从而减缓了材料的发现.
- 当前实验和计算方法的局限性阻碍了高效的剂发现.
研究的目的:
- 讨论材料化学的最新计算成果.
- 要突出使材料属性的准确第一原则预测的进步.
- 审查加速剂发现和材料设计的机会.
主要方法:
- 利用密度函数理论 (DFT) 的进步作为预测工具.
- 利用改进的第一原则方法进行精确的几何,热力学,光学和电子属性计算.
- 讨论超级细胞,基础集,函数和优化协议的进展.
主要成果:
- 最近的计算方法可以同时准确地预测多种材料的性质.
- 这些进步克服了半实证方案的局限性,并提高了高精度方法的可访问性.
- 在能源材料,异质催化和量子信息学方面审查了成功的应用.
结论:
- 计算材料化学正在向预测科学过渡.
- 增强的计算精度和可访问性加速了新材料的发现和设计.
- 对于计算材料设计的进一步进步,存在显著的机会.
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