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学科主题: 物理化学
题名: Accurate theoretical calculation method of the mean field operator in the Multi-configuration time-dependent Hartree Fock frame
作者: Xu WW(许文武) ;  Li WL(李文亮) ;  Han KL(韩克利)
会议文集: International Conference on Theoretical and High Performance Computational Chemistry 2011
会议名称: International Conference on Theoretical and High Performance Computational Chemistry 2011
会议日期: 2011-8-11
出版日期: 2011
会议地点: 西安
通讯作者: 韩克利
出版者: 待补充
出版地: 待补充
合作性质: 墙报
部门归属: 1101
主办者: 中国科学院超级计算中心
摘要: The accurate theoretical expressions of the mean field operator associated with the Multi-configuration time-dependent Hartree Fock (MCTDHF) method are presented in this paper. Using a precise theoretical formula, derived without approximation, we can study the multi-electron correlation dynamics accurately. Some illustrative calculations have been carried out to check the accuracy of the expression of the mean field operator. The accurate ground energy of helium was obtained from the relaxation propagation in imaginary time. Then the intensity dependence of multiphoton ionization of helium in strong laser field is investigated, and the time evolution of total ionization probability, population on the ground state, electronic energy and dipole are also presented and discussed in detail. The results of illustrative calculations indicate the reliability of the accurate expression of the mean field operator.
英文摘要: The accurate theoretical expressions of the mean field operator associated with the Multi-configuration time-dependent Hartree Fock (MCTDHF) method are presented in this paper. Using a precise theoretical formula, derived without approximation, we can study the multi-electron correlation dynamics accurately. Some illustrative calculations have been carried out to check the accuracy of the expression of the mean field operator. The accurate ground energy of helium was obtained from the relaxation propagation in imaginary time. Then the intensity dependence of multiphoton ionization of helium in strong laser field is investigated, and the time evolution of total ionization probability, population on the ground state, electronic energy and dipole are also presented and discussed in detail. The results of illustrative calculations indicate the reliability of the accurate expression of the mean field operator.
语种: 英语
内容类型: 会议论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/115983
Appears in Collections:中国科学院大连化学物理研究所_会议论文

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Recommended Citation:
Xu WW,Li WL,Han KL. Accurate theoretical calculation method of the mean field operator in the Multi-configuration time-dependent Hartree Fock frame[C]. 见:International Conference on Theoretical and High Performance Computational Chemistry 2011. 西安. 2011-8-11.
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