A Unified Computational Framework for Polymer Self-Consistent Field and Density-Functional Theories

We reformulated various polymer density-functional theories (PDFTs) into a unified computational framework, the same as that for self-consistent field theory (SCFT) calculations of discrete chains. We also proposed several ways to greatly improve the numerical accuracy of these PDFT calculations in both real and reciprocal space. Our preliminary results for confined tangent hard- and soft-sphere chains showed that these readily enable 3D high-accuracy PDFT calculations and that for long chains PDFT calculations have nearly the same computational complexity as SCFT calculations.