Spectrally-Accurate Linear-Scaling Self Consistent Field Theory and Applications

ORAL

Abstract

We present a new algorithm for numerical polymer self-consistent field theory (SCFT) that has spectral accuracy in the contour dimension while maintaining near-linear computational cost scaling with number of contour sample points, which no other reported algorithm achieves. The new algorithm is enabled by using a coherent states (CS) model of the polymer field theory, which replaces the chain propagator objects from auxiliary field (AF) models with fields that generate chain statistics. We also show that the newly reported algorithm is compatible with a variety of AF algorithms, but can replace their propagator algorithms with our linear-scaling spectrally accurate algorithm. Applications enabled by this new algorithm are presented.

*The authors acknowledge support from the NSF Graduate Research Fellowship Program under Grant No. 1650114 and the NSF CMMT Program under Grant No. DMR-1822215. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the authors and do not necessarily reflect the views of the NSF.

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Presenters

  • Daniel Vigil

    • University of California, Santa Barbara

Authors

  • Daniel Vigil

    • University of California, Santa Barbara

  • Carlos J Garcia-Cervera

    • University of California, Santa Barbara

  • Kris T Delaney

    • University of California, Santa Barbara

  • Glenn H Fredrickson

    • University of California, Santa Barbara
    • Chemical Engineering, University of California, Santa Barbara