论文标题
全电子，基于密度功能的方法，用于绝热状态中的角度分辨隧穿电离
All-Electron, Density Functional-Based Method for Angle-Resolved Tunneling Ionization in the Adiabatic Regime
论文作者
论文摘要
我们开发并测试一种整合多电子弱场渐近理论（ME-WFAT）的方法[Phys。 Rev. A 89，013421（2014）在整体表示（IR）中的密度功能理论（DFT）框架中。特别是，我们介绍了IR ME-WFAT中积分公式的修改，以结合DFT独有的潜在术语。 By solving an adiabatic rate equation for the angle-resolved ionization yield in our DFT-based ME-WFAT method, we show that the results are in excellent agreement with those of real-time time-dependent density functional theory (RT-TDDFT) simulations for NO, OCS, CH$_3$Br, and CH$_3$Cl interacting with one- and two- color laser fields with a fundamental wavelength of $800$ nm.该协议很重要，因为WFAT计算仅占完整TDDFT计算时间的一小部分。这些结果表明，在强场实验中常用的波长区域（$ 800 $ nm及更长），我们的基于DFT的WFAT处理可用于快速筛选大量分子的电离特性，这是大量分子的函数，是分子和强场之间的对齐或方向的功能。
We develop and test a method that integrates many-electron weak-field asymptotic theory (ME-WFAT) [Phys. Rev. A 89, 013421 (2014)] in the integral representation (IR) into the density functional theory (DFT) framework. In particular, we present modifications of the integral formula in the IR ME-WFAT to incorporate the potential terms unique to DFT. By solving an adiabatic rate equation for the angle-resolved ionization yield in our DFT-based ME-WFAT method, we show that the results are in excellent agreement with those of real-time time-dependent density functional theory (RT-TDDFT) simulations for NO, OCS, CH$_3$Br, and CH$_3$Cl interacting with one- and two- color laser fields with a fundamental wavelength of $800$ nm. This agreement is significant because the WFAT calculations take only a small fraction of the time of full TDDFT calculations. These results suggest that in the wavelength region commonly used in strong-field experiments ($800$ nm and longer), our DFT-based WFAT treatment can be used to rapidly screen for the ionization properties of a large number of molecules as a function of alignment or orientation between the molecule and the strong field.
