Record Details

Physical meaning of the Ewald sum method

DSpace at IIT Bombay

View Archive Info
 
 
Field Value
 
Title Physical meaning of the Ewald sum method
 
Creator PRASANNA, TRS
 
Subject diffraction
ionic crystals
computation
Ewald summation method
thermal vibrations
ELECTROSTATIC POTENTIALS
 
Description 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 0K. For values of the width of the Gaussian commonly recommended for computational convenience, the equivalent temperatures exceed 10,000 K.
 
Publisher TAYLOR & FRANCIS LTD
 
Date 2014-10-15T12:49:40Z
2014-10-15T12:49:40Z
2012
 
Type Article
 
Identifier PHILOSOPHICAL MAGAZINE LETTERS, 92(1)29-37
http://dx.doi.org/10.1080/09500839.2011.622725
http://dspace.library.iitb.ac.in/jspui/handle/100/14929
 
Language en