Finite volume method for self-consistent field theory of polymers: Material conservation and application

Abstract

For the purpose of checking material conservation of various numerical algorithms used in the self-consistent-field theory (SCFT) of polymeric systems, we develop an algebraic method using matrix and bra-ket notation, which traces the Hermiticity of the product of the volume and evolution matrices. Algebraic tests for material conservation reveal that the popular pseudospectral method in the Cartesian grid conserves material perfectly, while the finite-volume method (FVM) is the proper tool when real-space SCFT with the Crank-Nicolson method is adopted in orthogonal coordinate systems. We also find that alternating direction implicit methods combined with the FVM exhibit small mass errors in the SCFT calculation. By introducing fractional cells in the FVM formulation, accurate SCFT calculations are performed for systems with irregular geometries and the results are consistent with previous experimental and theoretical works.