Quantum Monte Carlo estimation of complex-time correlations for the study of the ground-state dynamic structure function
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We present a method based on the path integral Monte Carlo formalism for the calculation of ground-state time correlation functions in quantum systems. The key point of the method is the consideration of time as a complex variable whose phase d acts as an adjustable parameter. By using high-order approximations for the quantum propagator, it is possible to obtain Monte Carlo data all the way from purely imaginary time to d values near the limit of real time. As a consequence, it is possible to infer accurately the spectral functions using simple inversion algorithms. We test this approach in the calculation of the dynamic structure function S(q, omega) of two one-dimensional model systems, harmonic and quartic oscillators, for which S(q, omega) can be exactly calculated. We notice a clear improvement in the calculation of the dynamic response with respect to the common approach based on the inverse Laplace transform of the imaginary-time correlation function. (C) 2015 AIP Publishing LLC.
CitationRota, R. [et al.]. Quantum Monte Carlo estimation of complex-time correlations for the study of the ground-state dynamic structure function. "Journal of chemical physics", 21 Març 2015, vol. 142, núm. 11, p. 1-12.