Cubic spline solver for generalized density functional treatments of atoms and generation of atomic datasets for use with exchange-correlation functionals including meta-GGA
Cubic spline solver for generalized density functional treatments of atoms and generation of atomic datasets for use with exchange-correlation functionals including meta-GGA
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DOI：
10.1103/physrevb.105.125144
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发表时间：
2022-03-31
影响因子：
3.7
通讯作者：
Cote, Michel
中科院分区：
文献类型：
--
作者：
Holzwarth, N. A. W.;Torrent, Marc;Cote, Michel
在广义密度泛函理论中，依赖于动能密度的泛函的最新发展，如r2SCAN形式，在真实材料性质的计算表示方面显示出显著的改进。为了在平面波代码中实现这些形式，有必要使用伪势，理想地，用与ATOMPAW代码中的投影仪扩增波(PAW)形式实现的相同的交换相关泛函构造伪势。这是通过一个高效的求解器来实现的，该求解器基于三次样条插值法，用于求解每个原子的自洽径向束缚态。给出了形式主义的细节，对几种简单材料的初步结果是令人鼓舞的。
Within generalized density functional theory, recent developments of functionals which depend upon the kinetic energy density, such as the r2SCAN form, show significant improvement in the computational representation of real material properties. In order to implement these forms within plane-wave codes, it is necessary to use pseudopotentials, ideally constructed with the same exchange-correlation functional as has been implemented for the projector augmented-wave (PAW) formalism in the ATOMPAW code. This was accomplished with the help of an efficient solver for the self-consistent radial bound states of each atom, based on cubic spline interpolation. Details of the formalism are presented, and preliminary results for several simple materials are encouraging.