Statistical segment length in complex-Langevin field-theoretic simulations

A method is introduced for calculating the average end-to-end length, R0, of polymers in complex-Langevin field-theoretic simulations (CL-FTSs). The statistical segment length, a, is then obtained by extrapolating R0 to the long-chain limit. Because a has not been available to previous CL-FTSs, results have been expressed in terms of the bare statistical segment length, ab, of an isolated polymer, which introduces inaccuracies even though the simulation method itself is inherently exact. In a few cases, a has been estimated by a weak-field approximation, but its accuracy remains uncertain. This study focuses on the fluctuation correction, a - ab, for compressible melts of discrete Gaussian chains with finite-range interactions and compares it to the weak-field approximation. The approximation underestimates the fluctuation correction by up to 20%, but this is not particularly serious, given that the correction itself is a small effect. Notably, our technique for evaluating R0 can be generalized to any single-chain observable, which allows access to all the intramolecular correlations.

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Publication Details

Journal
The Journal of Chemical Physics
Published
2026-05-11
DOI
https://doi.org/10.1063/5.0336166
Primary Topic
Material Dynamics and Properties
Type
article
Field-Weighted Citation Impact
0.00

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article

Statistical segment length in complex-Langevin field-theoretic simulations

James D. Willis, M. W. Matsen
The Journal of Chemical Physics
Material Dynamics and Properties
article

Statistical segment length in complex-Langevin field-theoretic simulations

James D. Willis, M. W. Matsen
article en

Abstract

A method is introduced for calculating the average end-to-end length, R0, of polymers in complex-Langevin field-theoretic simulations (CL-FTSs). The statistical segment length, a, is then obtained by extrapolating R0 to the long-chain limit. Because a has not been available to previous CL-FTSs, results have been expressed in terms of the bare statistical segment length, ab, of an isolated polymer, which introduces inaccuracies even though the simulation method itself is inherently exact. In a few cases, a has been estimated by a weak-field approximation, but its accuracy remains uncertain. This study focuses on the fluctuation correction, a - ab, for compressible melts of discrete Gaussian chains with finite-range interactions and compares it to the weak-field approximation. The approximation underestimates the fluctuation correction by up to 20%, but this is not particularly serious, given that the correction itself is a small effect. Notably, our technique for evaluating R0 can be generalized to any single-chain observable, which allows access to all the intramolecular correlations.

The Journal of Chemical PhysicsVol. 164(18)
University of Waterloo (CA)
Alliance de recherche numérique du Canada, Natural Sciences and Engineering Research Council of Canada
Openalex Percentile: Top 12%
Material Dynamics and Properties
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