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Statistical segment length in complex-Langevin field-theoretic simulations.

James D Willis1, Mark W Matsen1,2

  • 1Department of Physics and Astronomy, University of Waterloo, Waterloo, Ontario N2L 3G1, Canada.

The Journal of Chemical Physics
|May 11, 2026
PubMed
Summary
This summary is machine-generated.

A new method calculates polymer end-to-end length in complex-Langevin field-theoretic simulations (CL-FTSs). This allows accurate determination of statistical segment length, improving polymer modeling accuracy.

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Area of Science:

  • Polymer Physics
  • Computational Chemistry
  • Statistical Mechanics

Background:

  • Complex-Langevin field-theoretic simulations (CL-FTSs) are powerful tools for studying polymers.
  • Previous CL-FTS studies lacked accurate methods to determine the statistical segment length (a).
  • Results were often expressed using the bare statistical segment length (ab), leading to inaccuracies.

Purpose of the Study:

  • To introduce a method for calculating the average end-to-end length (R0) in CL-FTSs.
  • To enable accurate determination of the statistical segment length (a) by extrapolating R0.
  • To investigate the fluctuation correction (a - ab) and compare it with the weak-field approximation.

Main Methods:

  • Developed a technique to calculate the average end-to-end length (R0) from CL-FTS data.
  • Extrapolated R0 to the long-chain limit to obtain the statistical segment length (a).
  • Analyzed compressible melts of discrete Gaussian chains with finite-range interactions.

Main Results:

  • Successfully calculated R0 and subsequently determined the statistical segment length (a).
  • The weak-field approximation underestimates the fluctuation correction by up to 20%.
  • The developed R0 evaluation technique is generalizable to other single-chain observables.

Conclusions:

  • The new method provides accurate statistical segment length (a) in CL-FTSs, overcoming previous limitations.
  • The fluctuation correction is a small effect, and the weak-field approximation is reasonably accurate for it.
  • The generalized technique enhances the capability of CL-FTSs for analyzing polymer intramolecular correlations.