Ewald summation on a helix

a route to self-consistent charge density-functional based tight-binding objective molecular dynamics

Ilia Nikiforov, Benjamin Hourahine, B. Aradi, Th. Frauenheim, Traian Dumitrică

Research output: Contribution to journal › Article

6 Citations (Scopus)
161 Downloads (Pure)

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.
Original languageEnglish
Article number094110
Number of pages9
JournalJournal of Chemical Physics
Volume139
Early online date4 Sep 2013
DOIs
Publication statusPublished - 14 Sep 2013

Fingerprint

Zinc Oxide
Boron nitride
Charge density
Zinc oxide
helices
Nanotubes
Nanowires
Electronic structure
Molecular dynamics
DNA
routes
molecular dynamics
atomic interactions
Crystals
Molecules
screws
boron nitrides
zinc oxides
nanotubes
nanowires

Keywords

  • helical electrostratics dispersion electronic structure
  • ewald summation
  • tight-binding objective
  • molecular dynamics

Cite this

Nikiforov, Ilia ; Hourahine, Benjamin ; Aradi, B. ; Frauenheim, Th. ; Dumitrică, Traian. / Ewald summation on a helix : a route to self-consistent charge density-functional based tight-binding objective molecular dynamics. In: Journal of Chemical Physics . 2013 ; Vol. 139.
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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 , vol. 139, 094110. https://doi.org/10.1063/1.4819910

Ewald summation on a helix : a route to self-consistent charge density-functional based tight-binding objective molecular dynamics. / Nikiforov, Ilia; Hourahine, Benjamin; Aradi, B.; Frauenheim, Th.; Dumitrică, Traian.

In: Journal of Chemical Physics , Vol. 139, 094110, 14.09.2013.

Research output: Contribution to journal › Article

TY - JOUR

T1 - Ewald summation on a helix

T2 - a route to self-consistent charge density-functional based tight-binding objective molecular dynamics

AU - Nikiforov, Ilia

AU - Hourahine, Benjamin

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AU - Frauenheim, Th.

AU - Dumitrică, Traian

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N2 - 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.

AB - 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.

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Nikiforov I, Hourahine B, Aradi B, Frauenheim T, Dumitrică T. Ewald summation on a helix: a route to self-consistent charge density-functional based tight-binding objective molecular dynamics. Journal of Chemical Physics . 2013 Sep 14;139. 094110. https://doi.org/10.1063/1.4819910

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