论文标题
相对论自持$ GW $：与固体的单电子近似的精确两组式形式主义
Relativistic Self-Consistent $GW$: Exact Two-Component Formalism with One-Electron Approximation for Solids
论文作者
论文摘要
我们提出了基于与单电子近似（X2C1E）和非相关性库仑相互作用的确切的两个组件形式主义的相对论自洽$ GW $的表述。我们的理论使我们能够研究标量相对论效应，自旋轨道耦合以及相对论效应与电子相关的相互作用，而无需可调参数。我们的全电子实施是完全$ ab $ $ $ initio $，并且不需要根据原子计算构建的伪能力。我们通过与已建立的四成分形式主义进行比较并达到了极好的一致性来检查X2C1E近似的效果。 X2C1E的简单性可以在扰动计算的基础上构建高阶理论，例如嵌入理论。
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.
