We propose a general coupling method in the context of additivity models, see references in [1], and of general fragmentation schemes such as [2, 3] for the efficient numerical treatment of the electronic structure problem of molecular systems. We discuss the new method which results in linear scaling complexity and demonstrate its qualities for a wide range of organic molecules.
CITATION STYLE
Griebel, M., Hamaekers, J., & Heber, F. (2008). Bossanova: A bond order dissection approach for efficient electronic structure calculations. In Proceedings of 4th International Conference on Multiscale Materials Modeling, MMM 2008 (pp. 41–45). Department of Scientific Computing, Florida State University.
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