TITLE

Ewald summation on a helix: A route to self-consistent charge density-functional based tight-binding objective molecular dynamics

AUTHOR(S)
Nikiforov, I.; Hourahine, B.; Aradi, B.; Frauenheim, Th.; Dumitrică, T.
PUB. DATE
September 2013
SOURCE
Journal of Chemical Physics;Sep2013, Vol. 139 Issue 9, p094110
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
We explore the generalization to the helical case of the classical Ewald method, the harbinger of all modern self-consistent treatments of waves in crystals, including ab initio electronic structure methods. Ewald-like formulas that do not rely on a unit cell with translational symmetry prove to be numerically tractable and able to provide the crucial component needed for coupling objective molecular dynamics with the self-consistent charge density-functional based tight-binding treatment of the inter-atomic interactions. The robustness of the method in addressing complex hetero-nuclear nano- and bio-systems is demonstrated with illustrative simulations on a helical boron nitride nanotube, a screw dislocated zinc oxide nanowire, and an ideal DNA molecule.
ACCESSION #
90130418

 

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