title: Ewald summation on a helix: A route to self-consistent charge density-functional based tight-binding objective molecular dynamics.
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.
authors.affiliation: Department of Mechanical Engineering, University of Minnesota, Minneapolis, Minnesota 55455, USA.
authors.forename: I
authors.initials: I
authors.lastname: Nikiforov
authors.forename: B
authors.initials: B
authors.lastname: Hourahine
authors.forename: B
authors.initials: B
authors.lastname: Aradi
authors.forename: Th
authors.initials: T
authors.lastname: Frauenheim
authors.forename: T
authors.initials: T
authors.lastname: Dumitrică