Institut Néel CNRS-UJF, Grenoble, France.
J Phys Condens Matter. 2012 May 30;24(21):215502. doi: 10.1088/0953-8984/24/21/215502. Epub 2012 Apr 25.
We report the implementation of a fully relativistic time dependent density functional theory (TDDFT) method for carrying out x-ray absorption spectroscopy calculations for extended systems. This is the first time that a TDDFT simulation of x-ray absorption in extended systems has featured a full potential ground state calculation. We prove that this unusual feature of the TDDFT implementation unequivocally yields improvement over the previous muffin-tin calculation methods.
我们报告了一种完全相对论的时间依赖密度泛函理论（TDDFT）方法在扩展系统中进行 X 射线吸收光谱计算的实现。这是首次在扩展系统的 X 射线吸收的 TDDFT 模拟中采用了全势基态计算。我们证明了 TDDFT 实现的这个不寻常特性无疑优于以前的 muffin-tin 计算方法。
