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Lookup NU author(s): Dr Daniel ColeORCiD
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The density derived electrostatic and chemical (DDEC/c3) method is implemented into the onetep program to compute net atomic charges (NACs), as well as higher-order atomic multipole moments, of molecules, dense solids, nanoclusters, liquids, and biomolecules using linear-scaling density functional theory (DFT) in a distributed memory parallel computing environment. For a >1000 atom model of the oxygenated myoglobin protein, the DDEC/c3 net charge of the adsorbed oxygen molecule is approximately −1e (in agreement with the Weiss model) using a dynamical mean field theory treatment of the iron atom, but much smaller in magnitude when using the generalized gradient approximation. For GaAs semiconducting nanorods, the system dipole moment using the DDEC/c3 NACs is about 5% higher in magnitude than the dipole computed directly from the quantum mechanical electron density distribution, and the DDEC/c3 NACs reproduce the electrostatic potential to within approximately 0.1 V on the nanorod’s solvent-accessible surface. As examples of conducting materials, we study (i) a 55-atom Pt cluster with an adsorbed CO molecule and (ii) the dense solids Mo2C and Pd3V. Our results for solid Mo2C and Pd3V confirm the necessity of a constraint enforcing exponentially decaying electron density in the tails of buried atoms.
Author(s): Lee LP, Gabaldon Limas N, Cole DJ, Payne MC, Skylaris C-K, Manz TA
Publication type: Article
Publication status: Published
Journal: Journal of Chemical Theory and Computation
Year: 2014
Volume: 10
Issue: 12
Pages: 5377-5390
Online publication date: 03/11/2014
Acceptance date: 03/11/2014
ISSN (print): 15499626
ISSN (electronic): 15499618
Publisher: American Chemical Society
URL: http://dx.doi.org/10.1021/ct500766v
DOI: 10.1021/ct500766v
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