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Ab initio energies of nonconducting crystals by systematic fragmentation

Netzloff, Heather M.; Collins, Michael A.


A systematic method for approximating the ab initio electronic energy of molecules from the energies of molecular fragments has been adapted to estimate the total electronic energy of crystal lattices. The fragmentation method can be employed with any ab initio electronic structure method and allows optimization of the crystal structure based on ab initio gradients. The method is demonstrated on SiO₂ polymorphs using the Hartree-Fock approximation, second order Moller-Plesset perturbation...[Show more]

CollectionsANU Research Publications
Date published: 2007-10-05
Type: Journal article
Source: The Journal of Chemical Physics
DOI: 10.1063/1.2768534


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