Dispersion-free component of non-covalent interaction via mutual polarization of fragment densities

摘要

Comprehensive tests within a diverse set of noncovalently bonded systems are carried out to assess the performance of the recently-developed dispersion-free approach in the framework of density functional theory. Rajchel, P. uchowski, M. Szcz?niak, and G. Chaasiski, Phys. Rev. Lett. 104, 163001 (2010)10.1103/PhysRevLett.104.163001. A numerical algorithm which cures the convergence problems of the previous implementation is presented.