Quasi-four-component method with numeric atom-centered orbitals for relativistic density functional simulations of molecules and solids
Quasi-four-component method with numeric atom-centered orbitals for relativistic density functional simulations of molecules and solids
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DOI：
10.1103/physrevb.103.245144
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发表时间：
2021-06
影响因子：
3.7
通讯作者：
Rundong Zhao;V. Yu;Kimberly Zhang;Yunlong Xiao;Yong Zhang;V. Blum
中科院分区：
文献类型：
--
作者：
Rundong Zhao;V. Yu;Kimberly Zhang;Yunlong Xiao;Yong Zhang;V. Blum
相对论效应是基于电子结构的理论以及分子和固体模拟的重要组成部分。狄拉克方程的结果已经可以在最轻元素的固体中测量（例如，石墨烯），并且在含有中程或重元素的材料中不能忽视它们。准四分量方法，在这里实施和基准在广泛的系统，无缝地结合狄拉克方程的所有四个组件在高效，精确的电子结构为基础的模拟材料的大型和复杂的系统。
Relativistic effects are essential ingredients of electronic structure based theory and simulation of molecules and solids. The consequences of Dirac's equation are already measurable in the lightest-element solids (e.g., graphene) and they cannot be neglected in materials containing mid-range or heavy elements. The quasi-four-component method, here implemented and benchmarked across a broad range of systems, seamlessly incorporates all four components of Dirac's equation in efficient, precise electronic structure based simulations of materials up to large and complex systems.