Self and distinct Van‐Hove correlation function - mayankaditya/MDLAB GitHub Wiki

The self-Van-Hove correlation function of Ith species, G_s^I (r,t), which describes the probability of finding the Ith species at a distance r after a time t, while it was at r=0 and t=0. It carries the information about the evolution of a Ith specie with time and space, which is computed using the following relation13, 53, G_s^I (r,t)=1/N ∑_(I=1)^N▒〖δ (r-(r_I (0)-r_I (t)))〗 (13) The distinct-Van-Hove correlation function between Ith and Jth species, G_d^IJ (r,t), which describes the probability of finding the Ith species at a distance r after a time t, given that the Jth species was at r=0 and t=0. It carries the information about the evolution of the correlation between species Ith and Jth with time and space, has been computed using the following relation13, 53, G_d^IJ (r,t)=1/N ∑_(I=1)^N▒〖δ (r-(r_J (0)-r_I (t)))〗 (14)

Figure. (a, c) The calculated self Van Hove correlation functions as a function space and time of different elements in Na3PS4 using MD trajectories as described in equation (13). (d-f) The calculated distinct Van Hove correlation functions between various elements in Na3PS4 as a function space and time using MD trajectories as described in equation (14).