A self-consistent transport model for molecular conduction based on extended Hückel theory with full three-dimensional electrostatics
نویسندگان
چکیده
منابع مشابه
A self-consistent transport model for molecular conduction based on extended Hückel theory with full three-dimensional electrostatics.
We present a transport model for molecular conduction involving an extended Hückel theoretical treatment of the molecular chemistry combined with a nonequilibrium Green's function treatment of quantum transport. The self-consistent potential is approximated by CNDO (complete neglect of differential overlap) method and the electrostatic effects of metallic leads (bias and image charges) are incl...
متن کاملExtended Hückel theory for band structure , chemistry , and transport .
In this second paper, we develop transferable semiempirical extended Hückel theoretical EHT parameters for the electronic structure of another technologically important material, namely, silicon. The EHT parameters are optimized to experimental target values of the band dispersion of bulk silicon. We quantitatively benchmark our parameters to bulk electronic properties such as band edge energie...
متن کاملA self-consistent theory for graphene transport.
We demonstrate theoretically that most of the observed transport properties of graphene sheets at zero magnetic field can be explained by scattering from charged impurities. We find that, contrary to common perception, these properties are not universal but depend on the concentration of charged impurities n(imp). For dirty samples (250 x 10(10) cm(-2) < n(imp) < 400 x 10(10) cm(-2)), the value...
متن کاملChoreographies in a high-dimensional self-consistent transport map model
In this work we study the self-consistent chaotic transport of the vorticity in a two dimensional inviscid shear flow. In an active transport problem the advected field determines the velocity field through a dynamical constrain. The advection-diffusion equation can be reduced to a finite dimensional dynamical system given by an areapreserving self-consistent map obtained from a space-time disc...
متن کاملPharmacophore annotation using extended Hückel theory
Pharmacophore models play an essential role in drug discovery. Generating pharmacophore models which encode accurate molecular recognition features are highly dependent on properly defined annotations. Simplistic or ill-defined pharmacophore annotations which do not capture subtle electronic or geometric effects lead to many inaccuracies. SMARTS patterns which are often used to specify annotati...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2005
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.1961289