NDLI: Parametrization scheme with accuracy and transferability for tight-binding electronic structure calculations with extended Hückel approximation and molecular dynamics simulations

Content Provider	Springer Nature Link
Author	Nishi, Shinya Fujiwara, Takeo
Copyright Year	2013
Abstract	A transferable tight-binding parametrization procedure for extended Hückel approximation is proposed, with the charge self-consistent scheme, that could be applied to the quantum molecular dynamics (MD) simulation for long-time dynamics of large-scale systems. In this procedure, either a target molecule is divided into small molecules or another realistic set of small molecules characterizing chemical bonds in the complicated target molecule is adopted. Then, the parameters for these small molecules are adjusted and compared with reference results of energy levels and wave functions by, for example, density functional theory. Upon application to the large target molecule, these parameters are then readjusted directly in the target molecule. An example is demonstrated with MD simulation applied to the ionic liquid molecule N-methyl-N-propylpiperidinium bis trifluoromethanesulfonyl imide (PP13-TFSI). The origin and stability of HOMO–LUMO gap are discussed.
Starting Page	2363
Ending Page	2373
Page Count	11
File Format	PDF
ISSN	16102940
Journal	Journal of Molecular Modeling
Volume Number	19
Issue Number	6
e-ISSN	09485023
Language	English
Publisher	Springer-Verlag
Publisher Date	2013-02-12
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Extended Hückel approximation Charge self consistent scheme Tight-binding molecular dynamics simulation Ionic liquid PP13-TFSI Computer Applications in Chemistry Molecular Medicine Computer Application in Life Sciences Characterization and Evaluation of Materials Theoretical and Computational Chemistry
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Physical and Theoretical Chemistry Computational Theory and Mathematics Catalysis Inorganic Chemistry Computer Science Applications

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