Optical properties of warm dense matter are computed within linear response theory using the Kubo-Greenwood formula in the framework of Density Functional Theory and the Projector Augmented–Wave (PAW) method. For transition metals, the effect of spin-orbit coupling (SOC) has to be taken into account. We present the theoretical framework to introduce SOC in the PAW formalism and then to compute optical properties including SOC using the Kubo-Greenwood formula. This formulation has been implemented in the abinit software. Moreover, for high energy absorption spectra, we use Dirac relativistic core wave functions from the atompaw code to obtain the correct SOC energy splitting. This implementation enables a description of optical properties for warm dense metals including SOC for both core and valence orbitals. Example calculations are presented for warm dense gold and copper.

在密度泛函理论和投影机增广波（PAW）方法的框架内，使用Kubo-Greenwood公式在线性响应理论中计算了热致密物质的光学性质。对于过渡金属，必须考虑自旋轨道耦合（SOC）的影响。我们提出了将SOC引入PAW形式主义的理论框架，然后使用Kubo-Greenwood公式计算包括SOC在内的光学性能。此公式已在abinit软件中实现。此外，对于高能量吸收光谱，我们使用原子爪中的狄拉克相对论核心波函数代码以获得正确的SOC能量分配。这种实现方式使得能够描述热致密金属的光学特性，包括用于芯和价轨道的SOC。给出了关于致密金和铜的计算示例。