Structure factor

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The static structure factor, , for a monatomic system composed of spherical scatterers is defined by (Eq. 1 in [1]):

where is the radial distribution function, and 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:


The ratio between the dynamic and the static structure factor, , is known as the collective (or coherent) intermediate scattering function.

Binary mixtures[edit]



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