Description of electronic dynamics of molecules in a strong laser field by a time-dependent molecular orbital approximation

Tsuyoshi Kato, Hirohiko Kono

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

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.

Original languageEnglish
Title of host publicationCLEO/Pacific Rim 2003 - 5th Pacific Rim Conference on Lasers and Electro-Optics
Subtitle of host publicationPhotonics Lights Innovation, from Nano-Structures and Devices to Systems and Networks, Proceedings
PublisherInstitute of Electrical and Electronics Engineers Inc.
Number of pages1
ISBN (Electronic)0780377664
DOIs
Publication statusPublished - 2003 Jan 1
Event5th Pacific Rim Conference on Lasers and Electro-Optics, CLEO/Pacific Rim 2003 - Taipei, Taiwan, Province of China
Duration: 2003 Dec 152003 Dec 19

Publication series

NamePacific Rim Conference on Lasers and Electro-Optics, CLEO - Technical Digest
Volume1

Other

Other5th Pacific Rim Conference on Lasers and Electro-Optics, CLEO/Pacific Rim 2003
Country/TerritoryTaiwan, Province of China
CityTaipei
Period03/12/1503/12/19

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Electrical and Electronic Engineering

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