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

I Nikiforov; B Hourahine; B Aradi; Th Frauenheim; T Dumitrică

doi:10.1063/1.4819910

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

J Chem Phys. 2013 Sep 7;139(9):094110. doi: 10.1063/1.4819910.

Authors

I Nikiforov¹, B Hourahine, B Aradi, Th Frauenheim, T Dumitrică

Affiliation

¹ Department of Mechanical Engineering, University of Minnesota, Minneapolis, Minnesota 55455, USA.

PMID: 24028105
DOI: 10.1063/1.4819910

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.