Quantum Monte Carlo estimation of complex-time correlations for the study of the ground-state dynamic structure function
Authors: Rota R., Casulleras J., Mazzanti F., Boronat J.
Autors Affiliation: Univ Trento, Dipartimento Fis, I-38123 Povo, Trento, Italy; Univ Trento, INO CNR BEC Ctr, I-38123 Povo, Trento, Italy; Univ Politecn Cataluna, Dept Fis & Engn Nucl, E-08034 Barcelona, Spain
Abstract: 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.
Journal/Review: JOURNAL OF CHEMICAL PHYSICS
Volume: 142 (11) Pages from: 114114-1 to: 114114-11
KeyWords: ANALYTIC CONTINUATION; PATH-INTEGRALS; RATE CONSTANTS; SYSTEMSDOI: 10.1063/1.4914995Citations: 7data from “WEB OF SCIENCE” (of Thomson Reuters) are update at: 2021-10-24References taken from IsiWeb of Knowledge: (subscribers only)Connecting to view paper tab on IsiWeb: Click hereConnecting to view citations from IsiWeb: Click here