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
AU - Aradi, B.
AU - Frauenheim, Th.
AU - Dumitrică, Traian
PY - 2013/9/14
Y1 - 2013/9/14
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.
KW - helical electrostratics dispersion electronic structure
KW - ewald summation
KW - tight-binding objective
KW - molecular dynamics
UR - http://www.scopus.com/inward/record.url?scp=84884780340&partnerID=8YFLogxK
UR - http://link.aip.org/link/doi/10.1063/1.4819910
U2 - 10.1063/1.4819910
DO - 10.1063/1.4819910
M3 - Article
VL - 139
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
M1 - 094110
ER -