Electron transport in real time from first-principles

While the vast majority of calculations reported on molecular conductance have been based on the static non-equilibrium Green’s function formalism combined with density functional theory (DFT), in recent years a few time-dependent approaches to transport have started to emerge. Among these, the driv...

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Detalles Bibliográficos
Autores principales: Morzan, Uriel Nicolas, González Lebrero, Mariano Camilo
Publicado: 2017
Materias:
Bins
Calculations
Current voltage characteristics
Dynamics
Electron transport properties
Equations of motion
Quantum theory
Current voltage curve
Gaussian basis functions
Initial perturbation
Molecular conductance
Quantum dynamics simulation
Semi-empirical methods
Tight-binding calculations
Unsaturated hydrocarbons
Density functional theory
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v146_n4_p_Morzan
http://hdl.handle.net/20.500.12110/paper_00219606_v146_n4_p_Morzan
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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