The structure factor, , for a monatomic system is defined by:
where is the scattering wave-vector modulus
The structure factor is basically a Fourier transform of the pair distribution function ,
At zero wavenumber, i.e. ,
from which one can calculate the isothermal compressibility.
To calculate in molecular simulations one typically uses:
- ,
where is the number of particles and and
are the coordinates of particles
and respectively.
The dynamic, time dependent structure factor is defined as follows:
- ,
References
- A. Filipponi, "The radial distribution function probed by X-ray absorption spectroscopy", J. Phys.: Condens. Matter, 6 pp. 8415-8427 (1994)