Long range interactions on wires: a reciprocal space based formalism.
Long range interactions on wires: a reciprocal space based formalism.
复制标题
电线上的远程交互：基于互易空间的形式主义。
DOI：
10.1063/1.1806403
复制
发表时间：
2004
期刊：
影响因子：
--
通讯作者：
G. Martyna
中科院分区：
文献类型：
--
作者：
P. Minary;Joseph A. Morrone;D. A. Yarne;M. Tuckerman;G. Martyna
在材料、化学和生物学中，有许多原子尺度的系统可以有效地在两个物理空间维度中被建模为有限的，并在第三个维度中周期性地复制，包括纳米金属和半导体线、碳纳米管和DNA。然而，这是很难设计的技术来处理这些系统中的长距离的力量，而不截断或求助于缓慢收敛的超级细胞或计算效率低下的泊松求解器。在本文中，一个严格的倒易空间为基础的形式主义，它允许长距离的电线上的力进行评估简单，容易地通过一个小的修改现有的方法，三维周期性的推导。的形式主义是应用于确定点粒子之间的长程相互作用，使用埃瓦尔德式的方法和连续的电荷分布，出现在电子结构计算。以这种方式，可以容易地执行经验力场计算和例如基于平面波的密度泛函理论计算。模型和现实的系统，包括锂掺杂的碳纳米管的方法进行了测试。
There are many atomic scale systems in materials, chemistry, and biology that can be effectively modeled as finite in two of the physical spatial dimensions and periodically replicated in the third including nanoscale metallic and semiconducting wires, carbon nanotubes, and DNA. However, it is difficult to design techniques to treat long range forces in these systems without truncation or recourse to slowly convergent supercells or computationally inefficient Poisson solvers. In this paper, a rigorous reciprocal space based formalism which permits long range forces on wires to be evaluated simply and easily via a small modification of existing methods for three dimensional periodicity is derived. The formalism is applied to determine long range interactions both between point particles using an Ewald-like approach and the continuous charge distributions that appear in electronic structure calculations. In this way, both empirical force field calculations and, for example, plane-wave based density functional theory computations on wires can be performed easily. The methodology is tested on model and realistic systems including a lithium doped carbon nanotube.