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Title: Electron correlation of one-dimensional H{sub 2} in intense laser fields: Time-dependent extended Hartree-Fock and time-dependent density-functional-theory approaches

Abstract

Ionization and high-order harmonic generation of the one-dimensional (1D) H{sub 2} molecule in intense ultrashort laser fields are investigated using several current approximations for electron dynamics. Single- and double-ionization probabilities are compared with exact results. It is found that for the ground state X {sup 1}{sigma}{sub g}{sup +}, time-dependent extended Hartree-Fock gives generally comparable results except in the plateau region. The adiabatic local density approximation and time-dependent optimized effective potential with self-interaction correction (TDKLI) methods underestimate the ionization probabilities with no plateau and knee for double ionization contrary to the exact results. For the triplet excited state A {sup 3}{sigma}{sub u}{sup +}, where exchange is important, the TDKLI results agree well with the exact results. The exact double-ionization probabilities suggest the need for accurate pair-correlation functions.

Authors:
;  [1]
  1. Laboratoire de Chimie Theorique, Faculte des Sciences, Universite de Sherbrooke, QC J1K 2R1 (Canada)
Publication Date:
OSTI Identifier:
20786914
Resource Type:
Journal Article
Journal Name:
Physical Review. A
Additional Journal Information:
Journal Volume: 73; Journal Issue: 3; Other Information: DOI: 10.1103/PhysRevA.73.032708; (c) 2006 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 1050-2947
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; CORRECTIONS; CORRELATION FUNCTIONS; DENSITY FUNCTIONAL METHOD; ELECTRON CORRELATION; ELECTRONS; EXCITED STATES; GROUND STATES; HARMONIC GENERATION; HARTREE-FOCK METHOD; HYDROGEN; IONIZATION POTENTIAL; LASER RADIATION; MOLECULES; ONE-DIMENSIONAL CALCULATIONS; PHOTOIONIZATION; PHOTON-MOLECULE COLLISIONS; PROBABILITY; TIME DEPENDENCE; TRIPLETS

Citation Formats

Nguyen, Nam A, and Bandrauk, Andre D. Electron correlation of one-dimensional H{sub 2} in intense laser fields: Time-dependent extended Hartree-Fock and time-dependent density-functional-theory approaches. United States: N. p., 2006. Web. doi:10.1103/PHYSREVA.73.0.
Nguyen, Nam A, & Bandrauk, Andre D. Electron correlation of one-dimensional H{sub 2} in intense laser fields: Time-dependent extended Hartree-Fock and time-dependent density-functional-theory approaches. United States. https://doi.org/10.1103/PHYSREVA.73.0
Nguyen, Nam A, and Bandrauk, Andre D. Wed . "Electron correlation of one-dimensional H{sub 2} in intense laser fields: Time-dependent extended Hartree-Fock and time-dependent density-functional-theory approaches". United States. https://doi.org/10.1103/PHYSREVA.73.0.
@article{osti_20786914,
title = {Electron correlation of one-dimensional H{sub 2} in intense laser fields: Time-dependent extended Hartree-Fock and time-dependent density-functional-theory approaches},
author = {Nguyen, Nam A and Bandrauk, Andre D},
abstractNote = {Ionization and high-order harmonic generation of the one-dimensional (1D) H{sub 2} molecule in intense ultrashort laser fields are investigated using several current approximations for electron dynamics. Single- and double-ionization probabilities are compared with exact results. It is found that for the ground state X {sup 1}{sigma}{sub g}{sup +}, time-dependent extended Hartree-Fock gives generally comparable results except in the plateau region. The adiabatic local density approximation and time-dependent optimized effective potential with self-interaction correction (TDKLI) methods underestimate the ionization probabilities with no plateau and knee for double ionization contrary to the exact results. For the triplet excited state A {sup 3}{sigma}{sub u}{sup +}, where exchange is important, the TDKLI results agree well with the exact results. The exact double-ionization probabilities suggest the need for accurate pair-correlation functions.},
doi = {10.1103/PHYSREVA.73.0},
url = {https://www.osti.gov/biblio/20786914}, journal = {Physical Review. A},
issn = {1050-2947},
number = 3,
volume = 73,
place = {United States},
year = {2006},
month = {3}
}