| Abstrakt: |
All linear scaling methods of quantum chemistry are based on a common principle: the problem of the quantum chemical representation of a large molecule is approached by algorithms setting direct or indirect distance limits on the interactions considered between molecular parts, that allows proportionality of the computational work with molecular size. This principle applies if some fragmentation scheme is considered, or if some thresholds are applied to molecular integrals, directly or indirectly dependent on distance. Ultimately, the success of linear scaling methods depends on how well the local representations and the approximations used for the interactions between them represent the actual, complete molecule. The relations between the parts and the whole of molecules are unavoidable constraints on all linear scaling methods. In this study one special aspect of these constraints is discussed in terms of the local site-dominance of various electron density contributions, and the local—global aspects of macromolecules are discussed within the context of linear scaling methods. [ABSTRACT FROM AUTHOR] |
