کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5391128 1505176 2006 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Sum rule constraints on Kubo-transformed correlation functions
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Sum rule constraints on Kubo-transformed correlation functions
چکیده انگلیسی
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 c˜AB(t)=1β∫0βdλ〈A(-iλℏ)B(t)〉 that arise from the values of the static equilibrium properties cAB(n)(0)=[dn〈A(0)B(t)〉/dtn]t=0. We find, perhaps not surprisingly, that these sum rules only depend on the behavior of c˜AB(t) for times on the order of βℏ. 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.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics Letters - Volume 418, Issues 1–3, 25 January 2006, Pages 179-184
نویسندگان
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