Effective 1D Time-Dependent Schrödinger Equations for 3D Geometrically Correlated Systems
Pandey, Devashish (Universitat Autònoma de Barcelona. Departament d'Enginyeria Electrònica)
Oriols, Xavier (Universitat Autònoma de Barcelona. Departament d'Enginyeria Electrònica)
Albareda, Guillermo (Universitat de Barcelona)

Date:	2020
Abstract:	The so-called Born-Huang ansatz is a fundamental tool in the context of ab-initio molecular dynamics, viz. , it allows effectively separating fast and slow degrees of freedom and thus treating electrons and nuclei with different mathematical footings. Here, we consider the use of a Born-Huang-like expansion of the three-dimensional time-dependent Schrödinger equation to separate transport and confinement degrees of freedom in electron transport problems that involve geometrical constrictions. The resulting scheme consists of an eigenstate problem for the confinement degrees of freedom (in the transverse direction) whose solution constitutes the input for the propagation of a set of coupled one-dimensional equations of motion for the transport degree of freedom (in the longitudinal direction). This technique achieves quantitative accuracy using an order less computational resources than the full dimensional simulation for a typical two-dimensional geometrical constriction and upto three orders for three-dimensional constriction.
Grants:	Agencia Estatal de Investigación RTI2018-097876-B-C21 European Commission 785219 European Commission 765426 European Commission 752822 Ministerio de Economía, Industria y Competitividad CTQ2016-76423-P Agència de Gestió d'Ajuts Universitaris i de Recerca 2017/SGR-348
Note:	Altres ajuts: Generalitat de Catalunya beca: No. 001-P-001644 (QUANTUM CAT)
Rights:	Aquest document està subjecte a una llicència d'ús Creative Commons. Es permet la reproducció total o parcial, la distribució, la comunicació pública de l'obra i la creació d'obres derivades, fins i tot amb finalitats comercials, sempre i quan es reconegui l'autoria de l'obra original.
Language:	Anglès
Document:	Article ; recerca ; Versió publicada
Subject:	Nanojunction ; Constriction ; Quantum electron transport ; Quantum confinement ; Dimensionality reduction ; Stochastic Schrödinger equations ; Geometric correlations
Published in:	Materials, Vol. 13, Num. 13 (July 2020) , art. 3033, ISSN 1996-1944

DOI: 10.3390/ma13133033
PMID: 32645915

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