Density functional theory of simple polymers in a slit pore. I. Theory and efficient algorithm

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Abstract
Previous applications of density functional (DF) theory required a single chain Monte Carlo simulation to be performed within a self-consistent loop. In the current work, a methodology is developed which permits the simulation to be taken out of the iterative loop. Consequently, the calculation of the self-consistent, medium-induced potential, or field, is decoupled from the simulation. This approach permits different densities, different forms of U M (r), and different wall–polymer interactions to be investigated from a singleMonte Carlo simulation. The increase in computational efficiency is immense.