Matching-pursuit/split-operator-Fourier-transform computations of thermal correlation functions.
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.
Chen
Xin
X
Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, USA.
Wu
Yinghua
Y
Batista
Victor S
VS