物理
波函数
量子力学
日耳曼
哈密顿量(控制论)
相对论量子化学
基函数
狄拉克方程
原子轨道
电子
硅烯
数学
石墨烯
数学优化
作者
Marius Kadek,Michal Repiský,Kenneth Ruud
出处
期刊:Physical review
日期:2019-05-03
卷期号:99 (20)
被引量:23
标识
DOI:10.1103/physrevb.99.205103
摘要
We present the first full-potential method that solves the fully relativistic 4-component Dirac-Kohn-Sham equation for materials in the solid state within the framework of atom-centered Gaussian-type orbitals (GTOs). Our GTO-based method treats one-, two-, and three-dimensional periodic systems on an equal footing, and allows for a seamless transition to the methodology commonly used in studies of molecules with heavy elements. The scalar relativistic effects and spin-orbit interaction are handled variationally. The full description of the electron-nuclear potential in the core region of heavy nuclei is straightforward due to the local nature of the GTOs and does not pose any computational difficulties. We show how the time-reversal symmetry and a quaternion algebra-based formalism can be exploited to significantly reduce the increased methodological complexity and computational cost associated with multiple wave-function components coupled by the spin-orbit interaction. We provide a description of how to employ the matrix form of the multipole expansion and an iterative renormalization procedure to evaluate the conditionally convergent lattice sums arising for periodic systems. We investigate the problem of inverse variational collapse that arises if the Dirac operator containing a repulsive periodic potential is expressed in a basis containing diffuse functions, and suggest a possible solution. We demonstrate the validity of the method on silver halide crystals with large relativistic effects, and two-dimensional honeycomb structures (silicene and germanene) exhibiting the spin-orbit-driven quantum spin Hall effect. Our results are well-converged with respect to the basis limit using standard bases developed for molecular calculations, and indicate that the rule of removing basis functions with small exponents should not be applied when transferring the molecular basis to solids.
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