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Abstract
We show that the formal effect of path integral simulations on the frequency can be considered as a convolution if we use the square of the frequency as an independent variable. This convolution can be represented as a matrix multiplication. The potential of the formalism is demonstrated in two applications. We present an alternative method to determine the power spectrum of thermostats used in path integral molecular dynamics (PIMD) simulations. We also show that in simple model systems, the physical frequencies can be obtained from traditional PIMD simulations.
Supplementary weblinks
Title
Wolfram code to solve the path integral weight function problem
Description
This code demonstrates how to calculate the weight functions for path integral simulations. It works for small number of beads.
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Fortran code to solve the path integral weight function problem
Description
This code is more effective than the Wolfram code.
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Wolfram code for the deconvolution
Description
Wolfram code for the deconvolution of the vibrational density of states determined from path integral simulations
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