多组态含时自旋非限制HartreeFock理论

基于自旋非限制HartreeFock理论，发展了自旋非限制多组态含时HartreeFock理论方法来研究激光场中的多电子相关动力学．自旋向上和自旋向下的自旋轨道分别在他们各自的子空间内传播；并通过约化密度矩阵和平均场算符相互作用．分别利用了自旋限制和非限制的多组态含时HartreeFock方法虚时和实时传播计算氦原子基态能量和电离几率．自旋非限制的计算结果与其他报道相吻合．...

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Bibliographic Details
Published in化学物理学报 no. 2; pp. 175 - 180
Main Author 李文亮 卞继承 杨磊
Format Journal Article
LanguageChinese
Published 2014
Subjects
多电子关联
强激光场
电离几率
Online AccessGet full text
ISSN1674-0068
2327-2244

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Summary:基于自旋非限制HartreeFock理论，发展了自旋非限制多组态含时HartreeFock理论方法来研究激光场中的多电子相关动力学．自旋向上和自旋向下的自旋轨道分别在他们各自的子空间内传播；并通过约化密度矩阵和平均场算符相互作用．分别利用了自旋限制和非限制的多组态含时HartreeFock方法虚时和实时传播计算氦原子基态能量和电离几率．自旋非限制的计算结果与其他报道相吻合．
Bibliography:Wen-liang Li, Ji-cheng Bian, Lei Yang Key （Laboratory at Universities of Education Department of Xinjiang Uygur Autonomous Region for New Energy Materials, Xinjiang Institute of Engineering, Urumqi 830091, China）
Based on spin-unrestricted hartree fock theory, we present the spin unrestricted multi- configuration time dependent hartree lock theory （UMCTDHF） to describe the electron correlation dynamics of systems interacting with laser field. The positive spin orbitals and the negative spin orbitals are propagated in their own subspace respectively. The spin orbital in the spin-down subspace acts with that in the spin-up subspace by the reduced density matrix and mean field operator. The ground energy is acquired by propagating the trial wave function in the imaginary time by using spin-restricted MCTDHF （RMCTDHF） and UMCTDHF respectively. Then the ionization probabilities and the electrons energies are calculated by using RMCTDHF and UMCTDHF when the laser field is present. The ionization probability calculat
ISSN:1674-0068
2327-2244