Timedependent quantum chemistry of laser driven manyelectron molecules
Abstract
A TimeDependent Configuration Interaction approach using multiple Feshbach partitionings, corresponding to multiple ionization stages of a laserdriven molecule, has recently been proposed [T.T. NguyenDang and J. ViauTrudel, J. Chem. Phys. 139, 244102 (2013)]. To complete this development toward a fully abinitio method for the calculation of timedependent electronic wavefunctions of an Nelectron molecule, we describe how tools of multiconfiguration quantum chemistry such as the management of the configuration expansion space using Graphical Unitary Group Approach concepts can be profitably adapted to the new context, that of timeresolved electronic dynamics, as opposed to stationary electronic structure. The method is applied to calculate the detailed, subcycle electronic dynamics of BeH{sub 2}, treated in a 3–21G boundorbital basis augmented by a set of orthogonalized planewaves representing continuumtype orbitals, including its ionization under an intense λ = 800 nm or λ = 80 nm continuouswave laser field. The dynamics is strongly nonlinear at the fieldintensity considered (I ≃ 10{sup 15} W/cm{sup 2}), featuring important ionization of an innershell electron and strong postionization boundelectron dynamics.
 Authors:
 Département de Chimie, Université Laval, Québec, Québec G1V 0A6 (Canada)
 Publication Date:
 OSTI Identifier:
 22415413
 Resource Type:
 Journal Article
 Resource Relation:
 Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 24; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
 Country of Publication:
 United States
 Language:
 English
 Subject:
 74 ATOMIC AND MOLECULAR PHYSICS; BERYLLIUM HYDRIDES; CONFIGURATION INTERACTION; ELECTRONIC STRUCTURE; ELECTRONS; IONIZATION; LASER RADIATION; MOLECULES; NONLINEAR PROBLEMS; TIME DEPENDENCE; TIME RESOLUTION; WAVE FUNCTIONS; WAVE PROPAGATION
Citation Formats
NguyenDang, ThanhTung, CoutureBienvenue, Étienne, ViauTrudel, Jérémy, and Sainjon, Amaury. Timedependent quantum chemistry of laser driven manyelectron molecules. United States: N. p., 2014.
Web. doi:10.1063/1.4904102.
NguyenDang, ThanhTung, CoutureBienvenue, Étienne, ViauTrudel, Jérémy, & Sainjon, Amaury. Timedependent quantum chemistry of laser driven manyelectron molecules. United States. doi:10.1063/1.4904102.
NguyenDang, ThanhTung, CoutureBienvenue, Étienne, ViauTrudel, Jérémy, and Sainjon, Amaury. 2014.
"Timedependent quantum chemistry of laser driven manyelectron molecules". United States.
doi:10.1063/1.4904102.
@article{osti_22415413,
title = {Timedependent quantum chemistry of laser driven manyelectron molecules},
author = {NguyenDang, ThanhTung and CoutureBienvenue, Étienne and ViauTrudel, Jérémy and Sainjon, Amaury},
abstractNote = {A TimeDependent Configuration Interaction approach using multiple Feshbach partitionings, corresponding to multiple ionization stages of a laserdriven molecule, has recently been proposed [T.T. NguyenDang and J. ViauTrudel, J. Chem. Phys. 139, 244102 (2013)]. To complete this development toward a fully abinitio method for the calculation of timedependent electronic wavefunctions of an Nelectron molecule, we describe how tools of multiconfiguration quantum chemistry such as the management of the configuration expansion space using Graphical Unitary Group Approach concepts can be profitably adapted to the new context, that of timeresolved electronic dynamics, as opposed to stationary electronic structure. The method is applied to calculate the detailed, subcycle electronic dynamics of BeH{sub 2}, treated in a 3–21G boundorbital basis augmented by a set of orthogonalized planewaves representing continuumtype orbitals, including its ionization under an intense λ = 800 nm or λ = 80 nm continuouswave laser field. The dynamics is strongly nonlinear at the fieldintensity considered (I ≃ 10{sup 15} W/cm{sup 2}), featuring important ionization of an innershell electron and strong postionization boundelectron dynamics.},
doi = {10.1063/1.4904102},
journal = {Journal of Chemical Physics},
number = 24,
volume = 141,
place = {United States},
year = 2014,
month =
}

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