Achieving plane wave accuracy in linear-scaling density functional theory applied to periodic systems: a case study on crystalline silicon.
Achieving plane wave accuracy in linear-scaling density functional theory applied to periodic systems: a case study on crystalline silicon.
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在应用于周期系统的线性尺度密度泛函理论中实现平面波精度：晶体硅的案例研究。
DOI：
10.1063/1.2796168
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发表时间：
2007
期刊：
影响因子：
--
通讯作者：
P. Haynes
中科院分区：
文献类型：
--
作者：
Chris;P. Haynes
密度泛函理论的线性标度方法有望彻底改变第一原理量子力学计算的范围和规模。在文献中，晶体硅一直是此类方法探索性测试的首选系统，但在线性缩放条件下与传统方法或实验结果进行定量比较的尝试尚未出现。这里报告了使用 ONETEP 代码的详细研究，首次证明平面波精度可以在周期系统的线性标度计算中实现。
Linear-scaling methods for density functional theory promise to revolutionize the scope and scale of first-principles quantum mechanical calculations. Crystalline silicon has been the system of choice for exploratory tests of such methods in the literature, yet attempts at quantitative comparisons under linear-scaling conditions with traditional methods or experimental results have not been forthcoming. A detailed study using the ONETEP code is reported here, demonstrating for the first time that plane wave accuracy can be achieved in linear-scaling calculations on periodic systems.