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.
- helical electrostratics dispersion electronic structure
- ewald summation
- tight-binding objective
- molecular dynamics
Nikiforov, I., Hourahine, B., Aradi, B., Frauenheim, T., & Dumitrică, T. (2013). Ewald summation on a helix: a route to self-consistent charge density-functional based tight-binding objective molecular dynamics. Journal of Chemical Physics , 139, . https://doi.org/10.1063/1.4819910