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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Fast Iterative Poisson Solver for Molecular Junctions' Geometries
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Fast Iterative Poisson Solver for Molecular Junctions' Geometries

机译：分子交点几何的快速迭代泊松解算器

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摘要

A new numerical method is introduced for the solution of Poisson's equation for the electrostatic potential between arbitrarily shaped boundary surfaces that may appear in metal-molecule-metal junctions. This method is based on a straightforward procedure in which the arbitrarily shaped system is embedded in a cubic box. The embedding procedure is formulated in terms of boundary operators that can be readily implemented even for complex irregular geometries of the boundary surfaces. The solution to Poisson's equation on a cubic mesh (i.e., the inverse Laplacian operation) is used as a preconditioner, and the solution of the noncubic, more complex electrostatic problem is obtained by an error-minimization scheme that is based on a Krylov subspace expansion method. The accuracy and fast convergence of this numerical procedure are demonstrated for generic examples.
机译：引入了一种新的数值方法来求解泊松方程，该泊松方程用于求解可能出现在金属-分子-金属接合处的任意形状的边界表面之间的静电势。该方法基于一种简单的过程，其中任意形状的系统都嵌入到一个立方盒中。嵌入过程是根据边界算子来制定的，即使对于边界表面的复杂不规则几何形状也可以轻松实现。使用三次网格上泊松方程的解（即拉普拉斯逆运算）作为前置条件，并通过基于Krylov子空间展开的误差最小化方案获得非三次，更复杂的静电问题的解方法。通用示例演示了此数值过程的准确性和快速收敛性。

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