求和法
厚板
点(几何)
维数(图论)
航程(航空)
分子动力学
按部分求和
物理
几何学
统计物理学
经典力学
数学
计算物理学
数学分析
材料科学
量子力学
地球物理学
纯数学
复合材料
作者
In‐Chul Yeh,Max L. Berkowitz
摘要
We propose a modification in the three-dimensional Ewald summation technique for calculations of long-range Coulombic forces for systems with a slab geometry that are periodic in two dimensions and have a finite length in the third dimension. The proposed method adds a correction term to the standard Ewald summation formula. To test the current method, molecular dynamics simulations on water between Pt(111) walls have been carried out. For a more direct test, the calculation of the pair forces between two point charges has been also performed. An excellent agreement with the results from simulations using the rigorous two dimensional Ewald summation technique were obtained. We observed that a significant reduction in computing time can be achieved when the proposed modification is used.
科研通智能强力驱动
Strongly Powered by AbleSci AI