Sjostrom Travis, Daligault Jérôme
Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.
Phys Rev Lett. 2014 Oct 10;113(15):155006. doi: 10.1103/PhysRevLett.113.155006.
We develop and implement a new quantum molecular dynamics approximation that allows fast and accurate simulations of dense plasmas from cold to hot conditions. The method is based on a carefully designed orbital-free implementation of density functional theory. The results for hydrogen and aluminum are in very good agreement with Kohn-Sham (orbital-based) density functional theory and path integral Monte Carlo calculations for microscopic features such as the electron density as well as the equation of state. The present approach does not scale with temperature and hence extends to higher temperatures than is accessible in the Kohn-Sham method and lower temperatures than is accessible by path integral Monte Carlo calculations, while being significantly less computationally expensive than either of those two methods.
我们开发并实施了一种新的量子分子动力学近似方法，该方法能够对从低温到高温条件下的稠密等离子体进行快速且精确的模拟。该方法基于精心设计的无轨道密度泛函理论实现。对于氢和铝的计算结果，在诸如电子密度以及状态方程等微观特征方面，与基于轨道的科恩-沈（Kohn-Sham）密度泛函理论和路径积分蒙特卡罗计算结果非常吻合。当前方法不随温度缩放，因此能够扩展到比科恩-沈方法可达到的更高温度以及比路径积分蒙特卡罗计算可达到的更低温度，同时计算成本比这两种方法中的任何一种都要低得多。
