First-Principles Nonequilibrium Green's Function Approach to Ultrafast Charge Migration in Glycine.
J Chem Theory Comput
; 15(8): 4526-4534, 2019 Aug 13.
Article
em En
| MEDLINE
| ID: mdl-31314524
ABSTRACT
We investigate the photoinduced ultrafast charge migration phenomenon in the glycine molecule using a recently proposed nonequilibrium Green's functions (NEGF) approach. We first consider the dynamics resulting from the sudden removal of an electron in the valence shells, finding a satisfactory agreement with available data. Then we explicitly simulate the laser-induced photoionization process and study the evolution of the system after the pulse. We disentangle polarization and correlation effects in the electron dynamics and assign the main frequencies to specific elements of the reduced one-particle density matrix. We show that electronic correlations renormalize the bare frequencies, redistribute the spectral weights, and give rise to new spectral features.
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Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Elétrons
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Glicina
Tipo de estudo:
Prognostic_studies
Idioma:
En
Revista:
J Chem Theory Comput
Ano de publicação:
2019
Tipo de documento:
Article
País de afiliação:
Itália