화학공학소재연구정보센터
Chemical Physics Letters, Vol.418, No.1-3, 179-184, 2006
Sum rule constraints on Kubo-transformed correlation functions
We show how the Kubo transform can be inverted in the time domain and then use this result to investiaate the sum rule constraints on) a Kubo-transformed correlation function (c) over tilde (AB)(t) = 1/beta integral d lambda < A(-i lambda h)B(t)> that arise from the values of the static equilibrium properties c(AB)((n))(0) = [d(n)< A(0)B(t)>/dt(n)](t=0). We find, perhaps not surprisingly, that these sum rules only depend on the behavior of (c) over tilde (AB)(t) for times on the order of beta h. The implications of this finding are discussed in light of the recent use of these sum rules to assess the quality of approximate Kubo-transformed correlation functions for liquid hydrogen at 14 K and liquid water at 298 K. (c) 2005 Elsevier B.V. All rights reserved.