A projection-based reduced-order method for electron transport problems with long-range interactions.
J Chem Phys
; 155(11): 114105, 2021 Sep 21.
Article
em En
| MEDLINE
| ID: mdl-34551554
ABSTRACT
Long-range interactions play a central role in electron transport. At the same time, they present a challenge for direct computer simulations since sufficiently large portions of the bath have to be included in the computation to accurately compute the Coulomb potential. This article presents a reduced-order approach by deriving an open quantum model for the reduced density matrix. To treat the transient dynamics, the problem is placed in a reduced-order framework. The dynamics described by the Liouville-von Neumann equation is projected to subspaces using a Petrov-Galerkin projection. In order to recover the global electron density profile as a vehicle to compute the Coulomb potential, we propose a domain decomposition approach, where the computational domain also includes segments of the bath that are selected using logarithmic grids. This approach leads to a multi-component self-energy that enters the effective Hamiltonian. We demonstrate the accuracy of the reduced model using a molecular junction built from lithium chains.
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01-internacional
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MEDLINE
Idioma:
En
Revista:
J Chem Phys
Ano de publicação:
2021
Tipo de documento:
Article