The Effective Fragment Molecular Orbital Method: Achieving High Scalability and Accuracy for Large Systems
Tosaporn Sattasathuchana,
Peng Xu,
Colleen Bertoni
et al.
Abstract:The effective fragment molecular orbital (EFMO) method has been developed to predict the total energy of a very large molecular system accurately (with respect to the underlying quantum mechanical method) and efficiently by taking advantage of the locality of strong chemical interactions and employing a twolevel hierarchical parallelism. The accuracy of the EFMO method is partly attributed to the accurate and robust intermolecular interaction prediction between distant fragments, in particular, the many-body p… Show more
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