4.6 Article

Time-dependent restricted-active-space self-consistent-field theory for laser-driven many-electron dynamics

期刊

PHYSICAL REVIEW A
卷 87, 期 6, 页码 -

出版社

AMER PHYSICAL SOC
DOI: 10.1103/PhysRevA.87.062511

关键词

-

资金

  1. Danish Research Council [10-085430]
  2. ERC-StG [277767-TDMET]

向作者/读者索取更多资源

We present the time-dependent restricted-active-space self-consistent-field (TD-RASSCF) theory as a framework for the time-dependent many-electron problem. The theory generalizes the multiconfigurational time-dependent Hartree-Fock (MCTDHF) theory by incorporating the restricted-active-space scheme well known in time-independent quantum chemistry. Optimization of the orbitals as well as the expansion coefficients at each time step makes it possible to construct the wave function accurately while using only a relatively small number of electronic configurations. In numerical calculations of high-order harmonic generation spectra of a one-dimensional model of atomic beryllium interacting with a strong laser pulse, the TD-RASSCF method is reasonably accurate while largely reducing the computational complexity. The TD-RASSCF method has the potential to treat large atoms and molecules beyond the capability of the MCTDHF method.

作者

我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。

评论

主要评分

4.6
评分不足

次要评分

新颖性
-
重要性
-
科学严谨性
-
评价这篇论文

推荐

暂无数据
暂无数据