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

Previous applications of density functional (DF) theory required a single c hain Monte Carlo simulation to be performed within a self-consistent loop. In the current work, a methodology is developed which permits the simulatio n to be taken out of the iterative loop. Consequently, the calculation of t he self-consistent, medium-induced potential, or field, is decoupled from t he simulation. This approach permits different densities, different forms o f U-M(r), and different wall-polymer interactions to be investigated from a single Monte Carlo simulation. The increase in computational efficiency is immense. (C) 2000 American Institute of Physics. [S0021-9606(00)52905-5].