TY - GEN
T1 - Description of electronic dynamics of molecules in a strong laser field by a time-dependent molecular orbital approximation
AU - Kato, Tsuyoshi
AU - Kono, Hirohiko
PY - 2003/1/1
Y1 - 2003/1/1
N2 - We propose a theory to calculate the electronic dynamics (time-dependent electronic wave function) of molecules in a strong laser field based on a time-dependent natural orbitals expansion. The theory is applicable for general N-electron system. Unitary transformations among natural orbitals are performed in the time evolution, which are governed by Dirac-Frenkel lime-dependent variational principal. The theory is equivalent to the full-CI approach for the full use of the electron configuration functions for a given set of the atomic orbitals, and is reduced to the time-dependent Hartree-Fock theory for a single configuration function. The numerical results obtained by the first application of the present theory to a hydrogen molecule are consistent with the above expectations for the performance in both the imaginary- and the real-time propagations.
AB - We propose a theory to calculate the electronic dynamics (time-dependent electronic wave function) of molecules in a strong laser field based on a time-dependent natural orbitals expansion. The theory is applicable for general N-electron system. Unitary transformations among natural orbitals are performed in the time evolution, which are governed by Dirac-Frenkel lime-dependent variational principal. The theory is equivalent to the full-CI approach for the full use of the electron configuration functions for a given set of the atomic orbitals, and is reduced to the time-dependent Hartree-Fock theory for a single configuration function. The numerical results obtained by the first application of the present theory to a hydrogen molecule are consistent with the above expectations for the performance in both the imaginary- and the real-time propagations.
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U2 - 10.1109/CLEOPR.2003.1274720
DO - 10.1109/CLEOPR.2003.1274720
M3 - Conference contribution
AN - SCOPUS:84955069714
T3 - Pacific Rim Conference on Lasers and Electro-Optics, CLEO - Technical Digest
BT - CLEO/Pacific Rim 2003 - 5th Pacific Rim Conference on Lasers and Electro-Optics
PB - Institute of Electrical and Electronics Engineers Inc.
T2 - 5th Pacific Rim Conference on Lasers and Electro-Optics, CLEO/Pacific Rim 2003
Y2 - 15 December 2003 through 19 December 2003
ER -