Sum rule constraints on Kubo-transformed correlation functions

被引:22
作者
Braams, BJ
Miller, TF
Manolopoulos, DE
机构
[1] Univ Oxford, Phys & Theoret Chem Lab, Oxford OX1 3QZ, England
[2] Emory Univ, Dept Math & Comp Sci, Atlanta, GA 30332 USA
关键词
D O I
10.1016/j.cplett.2005.10.127
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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.
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页码:179 / 184
页数:6
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