Incorporation of charge transfer into the explicit polarization fragment method by grand canonical density functional theory

Molecular fragmentation algorithms provide a powerful approach to extending electronic structure methods to very large systems. Here we present a method for including charge transfer between molecular fragments in the explicit polarization (X-Pol) fragment method for calculating potential energy sur...

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Bibliographic Details
Main Authors: Isegawa, Miho, Gao, Jiali, Truhlar, Donald G.
Format: Artigo
Language:Inglês
Published: American Institute of Physics 2011
Subjects:
Theoretical Methods and Algorithms
Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC3182081/
https://ncbi.nlm.nih.gov/pubmed/21895159
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.3624890
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