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.

Perfetto, E., Sangalli, D., Palummo, M., Marini, A., Stefanucci, G. (2019). First-Principles Nonequilibrium Green's Function Approach to Ultrafast Charge Migration in Glycine. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 15, 4526-4534 [10.1021/acs.jctc.9b00170].

First-Principles Nonequilibrium Green's Function Approach to Ultrafast Charge Migration in Glycine

Perfetto E;Palummo M;Stefanucci G.
2019-01-01

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.
2019
Pubblicato
Rilevanza internazionale
Articolo
Sì, ma tipo non specificato
Settore FIS/03 - FISICA DELLA MATERIA
English
Perfetto, E., Sangalli, D., Palummo, M., Marini, A., Stefanucci, G. (2019). First-Principles Nonequilibrium Green's Function Approach to Ultrafast Charge Migration in Glycine. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 15, 4526-4534 [10.1021/acs.jctc.9b00170].
Perfetto, E; Sangalli, D; Palummo, M; Marini, A; Stefanucci, G
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2108/230009
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