Model of Electron Tunneling through Molecular Junction: Numerically Exact Solution and Performance of Approximation Methods

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F13%3A10191367" target="_blank" >RIV/00216208:11320/13:10191367 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1063/1.4826046" target="_blank" >http://dx.doi.org/10.1063/1.4826046</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1063/1.4826046" target="_blank" >10.1063/1.4826046</a>

Result language
angličtina
Original language name
Model of Electron Tunneling through Molecular Junction: Numerically Exact Solution and Performance of Approximation Methods
Original language description
We propose a model of the electron tunneling through a molecular junction, with torsional vibrational motion of the molecule coupled to the electron. The quantum dynamics for this two dimensional model is solved numerically by expansion of the wave-function in the Fourier series in the vibrational coordinate and the inversion of the system of equations resulting from the integral Lippmann-Schwinger equation. The fast convergence of this spectral method is observed and essentially exact solution is obtained. The resulting transmission functions are discussed in different regimes and the performance of some common approximation techniques (frozen vibrations, Chase (adiabatic) approximation, method of the local complex potential) is tested.
Czech name
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Czech description
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Project
<a href="/en/project/GAP208%2F10%2F1281" target="_blank" >GAP208/10/1281: Vibrational and dissociation dynamics of molecular systems in electronic continuum</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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