Ab-initio self-consistent field theory for the treatment of interface between two different quasi-one-dimensional chains

The solution of the problem how to treat an interface between two quasi-one-dimensional polymers has been formulated combining Dyson's equation with the mutually consistent field (self-consistent field solutions for the change of the bulk states of the polymers and for the extraband “interface” states) method. A numerical procedure for the implementation of an appropriate program (which needs as input only the ab initio self-consistent field crystal orbital solutions of the two infinite periodic polymers as well as some cluster calculations of the interface and its neighbors at both sides) is outlined. The necessary program is under development.