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. 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.
Author(s): | Nikiforov, Ilia, Hourahine, Benjamin, Aradi, B., Frauenheim, Th. and Dumitrică, Traian | Item type: | Article |
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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: | 05 Jun 2019 01:14 |
Related URLs: | |
URI: | https://strathprints.strath.ac.uk/id/eprint/44729 |
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