The Utility of Hidden Symmetry in Polymer Field Theory for Self-Consistent Field Theory and Field-Theoretic Simulation

ORAL

Abstract

Polymer field theory has been pivotal in investigating the nanostructures of heterogeneous polymers, providing robust analytical and computational methodologies. The two main approaches are Field-Theoretic Simulation (FTS), which samples fluctuating fields, and Self-Consistent Field Theory (SCFT), which identifies saddle points of polymer fields. Traditionally, SCFT assumes real-valued fields and isolated saddle points in the field configuration space. We challenge this assumption, demonstrating that saddle points form a continuously connected low-dimensional family sharing the same Hamiltonian value. We show that this behavior is a natural consequence of the analyticity and translational invariance of the Hamiltonian, which together demand its invariance under generalized translations by displacements with complex components. This hidden symmetry offers key insights into the behavior of Complex Langevin FTS (CL-FTS), where fields are sampled around these connected saddle points. We also propose a translation scheme for CL-FTS to mitigate its instability, aiming to improve polymer field simulations and better align them with experimental nanostructures.

*JUK acknowledges the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) Grant Nos. RS-2023-00257666 and RS-2024-00348534. MWM acknowledges the Natural Sciences and Engineering Research Council (NSERC) of Canada and the Digital Research Alliance of Canada. DCM acknowledges the National Science Foundation (NSF) Grant No. OAC-2103627.

Publication: Complex Implications of Translational Invariance in Polymer Field Theory, Jaeup U. Kim, Mark W. Matsen*, David C. Morse*, James D. Willis, Macromolecules, 2024, 57, 20, 9900-9910

Presenters

  • Jaeup Kim

    • UNIST

Authors

  • Jaeup Kim

    • UNIST
  • Mark W Matsen

    • University of Waterloo
  • David C Morse

    • University of Minnesota
  • James Daniel Willis

    • University of Waterloo