近日，美国阿贡国家实验室Phay J. Ho团队研究了广义伪谱表示中的相对论精确双分量理论。相关论文于2026年4月2日发表在《物理评论A》杂志上。

研究组提出了一种在广义赝谱表示下的精确二分量（X2C）相对论理论的公式化表述及其实现。当与哈特里-福克-斯莱特框架相结合时，该方法能够高效、准确地处理原子电子结构中的标量相对论效应和自旋-轨道耦合效应，同时避免了四分量方法的计算开销。

在轻元素和重元素上的基准计算表明，该X2C方案对芯电子结合能的相对论修正比微扰Breit-Pauli处理方法更为精确，且随基组尺寸的收敛速度更快。该方法为重元素系统中超快X射线诱导过程的模拟提供了一个改进的计算框架。

附：英文原文

Title: Relativistic exact two-component theory in the generalized pseudospectral representation

Author: Xubo Wang, Phay J. Ho, Chaoqun Zhang, Lan Cheng

Issue&Volume: 2026/04/02

Abstract: We present a formulation and implementation of exact two-component (X2C) relativistic theory in the generalized pseudospectral representation. When combined with the Hartree-Fock-Slater framework, this approach enables efficient and accurate treatments of scalar-relativistic and spin-orbit effects in atomic electronic structures without the computational overhead of four-component methods. Benchmark calculations across light and heavy elements demonstrate that the our X2C scheme yields substantially more accurate relativistic corrections to core-electron binding energies than perturbational Breit-Pauli treatments while converging more rapidly with respect to basis size. The method provides an improved computational framework for modeling ultrafast x-ray-induced processes in heavy-element systems.

DOI: 10.1103/mpyz-tvqs

Source: https://journals.aps.org/pra/abstract/10.1103/mpyz-tvqs