期刊
IEEE JOURNAL OF SELECTED TOPICS IN QUANTUM ELECTRONICS
卷 21, 期 5, 页码 -出版社
IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC
DOI: 10.1109/JSTQE.2015.2438827
关键词
Ab initio methods; attosecond science; multielectron dynamics
资金
- Japan Society for the Promotion of Science, Advanced Photon Science Alliance [23750007, 23656043, 25286064, 26390076, 26600111]
- Center of Innovation Program from the Japan Science and Technology Agency
- Cooperative Research Program of Network Joint Research Center for Materials and Devices
- Grants-in-Aid for Scientific Research [23656043, 26390076, 25286064, 26600111, 23750007] Funding Source: KAKEN
In parallel with the evolution of femtosecond and attosecond laser as well as free-electron laser technology, a variety of theoretical methods have been developed to describe the behavior of atoms, molecules, clusters, and solids under the action of those laser pulses. Here, we review major ab initio wave-function-based numerical approaches to simulate multielectron dynamics in atoms and molecules driven by intense long-wavelength and/or ultrashort short-wavelength laser pulses. Direct solution of the time-dependent Schrodinger equation, though its applicability is limited to He, H-2, and Li, can provide an exact description and has been greatly contributing to the understanding of dynamical electron-electron correlation. Multiconfiguration self-consistent-field (MCSCF) approach offers a flexible framework from which a variety of methods can be derived to treat both atoms and molecules, with possibility to systematically control the accuracy. The equations of motion of configuration interaction coefficients and molecular orbitals for general MCSCF ansatz have recently been derived. Time-dependent extension of the R-matrix theory, originally developed for electron-atom collision, can realistically and accurately describe laser-driven complex multielectron atoms.
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