Ewald求和方法的物理意义
Physical meaning of the Ewald sum method
摘要：
作为傅里叶方法的一个特例，本文给出了在热振动存在下，真实晶体中点电荷的静电势和能量。阐明热振动在静电能计算中的作用，引出埃瓦尔德求和方法的物理意义。Ewald求和法确定了晶体中点电荷的静电势和能量，温度是从高斯宽度而不是0 K获得的。为了计算方便，通常推荐的高斯宽度的值超过10000 K。
英文摘要：
The electrostatic potential and energy of point charges in a real crystal, in the presence of thermal vibrations, is obtained as a special case of the Fourier method. Incorporating the role of thermal vibrations in electrostatic energy calculations leads to the physical meaning of the Ewald sum method. The Ewald summation method determines the electrostatic potential and energy of point charges in a crystal at a temperature that is obtained from the width of the Gaussian and not at 0 K. For values of the width of the Gaussian commonly recommended for computational convenience temperatures exceed 10000 K.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
