| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5391128 | Chemical Physics Letters | 2006 | 6 Pages |
Abstract
We show how the Kubo transform can be inverted in the time domain and then use this result to investigate the sum rule constraints on a Kubo-transformed correlation function cËAB(t)=1βâ«0βdλãA(-iλâ)B(t)ã that arise from the values of the static equilibrium properties cAB(n)(0)=[dnãA(0)B(t)ã/dtn]t=0. We find, perhaps not surprisingly, that these sum rules only depend on the behavior of cËAB(t) for times on the order of βâ. 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.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Bastiaan J. Braams, Thomas F. III, David E. Manolopoulos,
