Physical meaning of the Ewald sum method

Abstract

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 an equivalent 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, the equivalent temperatures exceed 10,000 K.

Keywords:

• diffraction
• ionic crystals
• computation
• Ewald summation method
• thermal vibrations