论文标题

开发新的量子轨迹分子动力学框架

Development of a new quantum trajectory molecular dynamics framework

论文作者

Svensson, Pontus, Campbell, Thomas, Graziani, Frank, Moldabekov, Zhandos, Lyu, Ningyi, Batista, Victor S., Richardson, Scott, Vinko, Sam M., Gregori, Gianluca

论文摘要

提出了量子等离子体的波数据包描述的扩展,其中可以在任意方向上伸长波数据包。为远程库仑相互作用的波数据包模型构建了广义的埃瓦尔德求和,费米子效应是由专用构建的保利电势近似的,与所使用的波数据包相吻合。我们证明了其数值实现,并具有良好的并行支持,并且接近粒子数的线性缩放,用于与使用各向同性状态的更常见的波数据包进行比较。比较了模型之间的基态和热性能,这些模型主要发生在电子子系统中。特别是,研究了密集氢的电导率,与其他模型相比,在我们的波数据包模型中可以看到直流电导率提高15%。

An extension to the wave packet description of quantum plasmas is presented, where the wave packet can be elongated in arbitrary directions. A generalised Ewald summation is constructed for the wave packet models accounting for long-range Coulomb interactions and fermionic effects are approximated by purpose-built Pauli potentials, self-consistent with the wave packets used. We demonstrate its numerical implementation with good parallel support and close to linear scaling in particle number, used for comparisons with the more common wave packet employing isotropic states. Ground state and thermal properties are compared between the models with differences occurring primarily in the electronic subsystem. Especially, the electrical conductivity of dense hydrogen is investigated where a 15% increase in DC conductivity can be seen in our wave packet model compared to other models.

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