Starrett C E, Saumon D, Daligault J, Hamel S
Los Alamos National Laboratory, P.O. Box 1663, Los Alamos, New Mexico 87545, USA.
Lawrence Livermore National Laboratory, Livermore, California 94550, USA.
Phys Rev E Stat Nonlin Soft Matter Phys. 2014 Sep;90(3):033110. doi: 10.1103/PhysRevE.90.033110. Epub 2014 Sep 19.
In a previous work [C. E. Starrett and D. Saumon, Phys. Rev. E 87, 013104 (2013)] a model for the calculation of electronic and ionic structures of warm and hot dense matter was described and validated. In that model the electronic structure of one atom in a plasma is determined using a density-functional-theory-based average-atom (AA) model and the ionic structure is determined by coupling the AA model to integral equations governing the fluid structure. That model was for plasmas with one nuclear species only. Here we extend it to treat plasmas with many nuclear species, i.e., mixtures, and apply it to a carbon-hydrogen mixture relevant to inertial confinement fusion experiments. Comparison of the predicted electronic and ionic structures with orbital-free and Kohn-Sham molecular dynamics simulations reveals excellent agreement wherever chemical bonding is not significant.
在之前的一项工作中[C. E. 斯塔雷特和D. 索蒙，《物理评论E》87, 013104 (2013)]，描述并验证了一个用于计算温稠密物质和热稠密物质的电子结构和离子结构的模型。在该模型中，等离子体中单个原子的电子结构使用基于密度泛函理论的平均原子（AA）模型来确定，离子结构则通过将AA模型与控制流体结构的积分方程耦合来确定。该模型仅适用于单一种类核的等离子体。在此，我们将其扩展以处理多种类核的等离子体，即混合物，并将其应用于与惯性约束聚变实验相关的碳氢混合物。将预测的电子结构和离子结构与无轨道和科恩 - 沈分子动力学模拟进行比较，结果表明，在化学键不显著的任何地方，都有极佳的一致性。
