A nano molecular modeling method

Details A nano molecular modeling method A nano molecular modeling method

G - Physics

06

F

G06F 17/10 (2006.01)

Patent

CA 2562748

A nano-technology modeling method wherein a group of atoms and an interaction thereof to an open environment are defined by Hamiltonian matrices and overlap matrices, matrix elements of the matrices being obtained by a tight-binding (TB) fitting of system parameters to a first principles atomistic model based on density functional theory (DFT) with non-equilibrium density distribution.

L'invention concerne un procédé de modélisation nanotechnologique selon lequel un groupe d'atomes et une interaction de celui-ci avec un environnement ouvert sont définis par des matrices hamiltoniennes et des matrices en chevauchement, les éléments matriciels des matrices étant obtenus par un ajustement optimal ("tight-binding (TB) fitting") des paramètres système d'un modèle atomistique de principes de base fondé sur la théorie de la fonctionnelle de densité (DFT) avec une distribution densimétrique hors-équilibre.

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