相对论自洽$GW$：固体单电子近似下的精确双组分形式
Relativistic Self-Consistent $GW$: Exact Two-Component Formalism with One-Electron Approximation for Solids
摘要：
基于单电子近似（X2C1 e）和非相对论库仑相互作用下的精确二分量形式，提出了固体的相对论自洽$GW$公式.我们的理论使我们能够研究标量相对论效应，自旋轨道耦合，以及相对论效应与电子关联的相互作用，而无需可调参数。我们的全电子实现是完全$ab$ $initio$，不需要从原子计算构建的赝势。我们检查的X2C1e近似的效果比较，建立四个组件的形式主义，并达到很好的协议。X2C1e的简单性使得在微扰计算的基础上可以构建更高阶的理论，例如嵌入理论。
英文摘要：
We present a formulation of relativistic self-consistent $GW$ for solids based on the exact two-component formalism with one-electron approximation (X2C1e) and non-relativistic Coulomb interactions. Our theory allows us to study scalar relativistic effects, spin-orbit coupling, and the interplay of relativistic effects with electron correlation without adjustable parameters. Our all-electron implementation is fully $ab$ $initio$ and does not require a pseudopotential constructed from atomic calculations. We examine the effect of the X2C1e approximation by comparison to the established four-component formalism and reach excellent agreement. The simplicity of X2C1e enables the construction of higher order theories, such as embedding theories, on top of perturbative calculations.
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