PSCF+: An Extended and Improved Open-Source Software Package for Polymer Self-Consistent Field Calculations of Block Copolymer Self-Assembly

We have extended the recently released C++/GPU version of PSCF¹, an open-source software package for real-space self-consistent field (SCF) calculations of the “standard” model (i.e., incompressible melts of continuous Gaussian chains with the Dirac δ-function potential) for block copolymer self-assembly, to include various discrete chain models with finite-range interactions that are commonly used in molecular simulations, for example, the dissipative particle dynamics (DPD) model (i.e., compressible melts of discrete Gaussian chains with the DPD potential); this enables direct comparisons between SCF calculations and molecular simulations of the same model system, without any parameter-fitting, to unambiguously quantify the effects of fluctuations and correlations neglected by the former. We have also improved several aspects of PSCF¹, making it much more suitable for efficient construction of accurate phase diagrams for block copolymer self-assembly. As an example, SCF calculations of the Frank-Kasper (FK) phases formed by conformationally asymmetric diblock copolymer melts based on DPD model are performed, and the comparisons with the SCF results based on the “standard” reveal the effects of model differences on the stability of FK phases.