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

Nikiforov, Ilia and Hourahine, Benjamin and Aradi, B. and Frauenheim, Th. and Dumitrică, Traian (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. 094110. ISSN 0021-9606

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    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.

    Creators(s): Nikiforov, Ilia, Hourahine, Benjamin ORCID logoORCID: https://orcid.org/0000-0002-7667-7101, Aradi, B., Frauenheim, Th. and Dumitrică, Traian;
    Item type:Article
    ID code:44729
    Keywords:helical electrostratics dispersion electronic structure, ewald summation, tight-binding objective, molecular dynamics, Physics, Physical and Theoretical Chemistry, Condensed Matter Physics, Materials Science (miscellaneous)
    Subjects:Science > Physics
    Department:Faculty of Science > Physics
    Depositing user: Pure Administrator
    Date deposited:05 Sep 2013 09:01
    Last modified:20 Jan 2021 20:48
    Related URLs:
    URI:https://strathprints.strath.ac.uk/id/eprint/44729
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