Quantum Monte Carlo estimation of complex-time correlations for the study of the ground-state dynamic structure function.

J Chem Phys

Departament de Física i Enginyeria Nuclear, Universitat Politècnica de Catalunya, Campus Nord B4-B5, E-08034 Barcelona, Spain.

Published: March 2015

AI Article Synopsis

  • This method uses path integral Monte Carlo to calculate ground-state time correlation functions in quantum systems by treating time as a complex variable.
  • By employing high-order approximations for the quantum propagator, the method generates data from imaginary time to near real-time, allowing for accurate inference of spectral functions with inversion algorithms.
  • The approach is tested on one-dimensional harmonic and quartic oscillator models, showing significant improvements over traditional methods like the inverse Laplace transform of imaginary-time correlation functions.

Article 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 δ 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 δ 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, ω) of two one-dimensional model systems, harmonic and quartic oscillators, for which S(q, ω) 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.

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http://dx.doi.org/10.1063/1.4914995DOI Listing

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