Core-level spectroscopy calculation and the plane wave pseudopotential method
Core-level spectroscopy calculation and the plane wave pseudopotential method
复制标题
DOI：
10.1088/0953-8984/21/10/104203
复制
发表时间：
2009-03-11
影响因子：
2.7
通讯作者：
Milman, Victor
中科院分区：
文献类型：
--
作者：
Gao, Shang-Peng;Pickard, Chris J.;Milman, Victor
本文提出了一种基于平面波的芯能谱计算方法。我们提供的赝势密度泛函代码CASTEP中的方法的实施细节，包括有关的计算技术问题，并讨论该方法的适用性和准确性。提供了一些例子比较实验和其他密度泛函理论技术的结果。
A plane wave based method for the calculation of core-level spectra is presented. We provide details of the implementation of the method in the pseudopotential density functional code CASTEP, including technical issues concerning the calculations, and discuss the applicability and accuracy of the method. A number of examples are provided for comparing the results to both experiment and other density functional theory techniques.