Matching-pursuit/split-operator-Fourier-transform computations of thermal correlation functions

被引:18
作者
Chen, X [1 ]
Wu, YH [1 ]
Batista, VS [1 ]
机构
[1] Yale Univ, Dept Chem, New Haven, CT 06520 USA
基金
美国国家科学基金会;
关键词
D O I
10.1063/1.1848513
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
A rigorous and practical methodology for evaluating thermal-equilibrium density matrices, finite-temperature time-dependent expectation values, and time-correlation functions is described. The method involves an extension of the matching-pursuit/split-operator-Fourier-transform method to the solution of the Bloch equation via imaginary-time propagation of the density matrix and the evaluation of Heisenberg time-evolution operators through real-time propagation in dynamically adaptive coherent-state representations. (C) 2005 American Institute of Physics.
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页数:6
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