Los Alamos National Laboratory, P.O. Box 1663, Los Alamos, New Mexico 87545, USA.
Phys Rev E. 2018 May;97(5-1):053205. doi: 10.1103/PhysRevE.97.053205.
Modeling high-temperature (tens or hundreds of eV), dense plasmas is challenging due to the multitude of non-negligible physical effects including significant partial ionization and multisite effects. These effects cause the breakdown or intractability of common methods and approximations used at low temperatures, such as pseudopotentials or plane-wave basis sets. Here we explore the Korringa-Kohn-Rostoker Green's function method at these high-temperature conditions. The method is all electron, does not rely on pseudopotentials, and uses a spherical harmonic basis set, and so avoids the aforementioned limitations. It is found to be accurate for solid density aluminum and iron plasmas when compared to a plane-wave method at low temperature, while being able to access high temperatures.
由于存在多种不可忽略的物理效应，包括显著的部分离化和多位置效应，因此对高温（数十或数百电子伏特）、高密度等离子体进行建模具有挑战性。这些效应导致在低温下常用的方法和近似值（如赝势或平面波基组）失效或难以处理。在这里，我们探索了在这些高温条件下的 Korringa-Kohn-Rostoker 格林函数方法。该方法是全电子的，不依赖赝势，并使用球谐基组，因此避免了上述限制。与低温下的平面波方法相比，它被发现对固体密度的铝和铁等离子体是准确的，同时也能够达到高温。
