Qprop with faster calculation of photoelectron spectra
Qprop with faster calculation of photoelectron spectra
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DOI：
10.1016/j.cpc.2019.107098
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发表时间：
2019-07
期刊：
影响因子：
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通讯作者：
V. Tulsky;D. Bauer
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文献类型：
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作者：
V. Tulsky;D. Bauer
在强场激光原子实验中，精确计算光电子能谱是一项十分艰巨的计算任务，即使在单激活电子近似下也是如此。2006年发布的Qpropcode在2016年得到了扩展，以提供使用所谓的t-SURFF方法计算PES的可能性[Tao和Scrinzi（2012）]。在t-SURFF中，当激光开启时，通过表面的通量被监测。从这个通量通过一个相对较小的计算网格的表面计算PES比从一个大得多的网格上的激光脉冲结束时的广泛传播的波函数计算它要有效得多。然而，感兴趣的最小光电子能量越小，在实际激光脉冲之后的后传播就越必要。t-SURFF的这一缺点已被Moraltal克服。[Morales et al.（2016）]通过注意到波函数从激光脉冲的末端到无穷远的传播可以在单个步骤中非常有效地执行。在这项工作中，我们引入了Qprop3.0，其中添加了这种单步后传播（称为i-SURFV）。例子，说明新的功能，进行了讨论。还解释了其他一些改进，主要涉及参数文件。新版本程序摘要程序标题：Qprop程序文件doi：http://dx.doi.org/10.17632/cxj2ygn4ph.2Licensing规定：GNU通用公共许可证，版本3编程语言：C++外部例程/库：GNU科学库，Open MPI（可选）。以前版本的期刊参考：Comput。Phys. Comm. 207（2016）452- 463新版本是否取代先前版本？：完全支持Qprop 2.0的功能。问题性质：高效计算典型强场和阿秒物理电离场景下的PES。求解方法：通过使用Crank-Nicolson传播子传播电子波函数来求解含时薛定谔方程。波函数用球谐函数展开表示。使用t-SURFF方法结合i-SURFV计算PES。新版本的原因：使用i-SURFV方法来加快PES的计算速度。修订摘要：实施i-SURFV方法。提供了一组示例。包括限制和不寻常特征的附加评论：在t-SURFF/i-SURFV使用的情况下，原子势需要是有限范围的（即，库仑尾在足够大的距离处被截断）。激光与物质的相互作用用偶极近似和速度规描述，更多信息请参见www.qprop.de
The calculation of accurate photoelectron spectra (PES) for strong-field laser-atom experiments is a demanding computational task, even in single-active-electron approximation. TheQpropcode, published in 2006, has been extended in 2016 in order to provide the possibility to calculate PES using the so-called t-SURFF approach [Tao and Scrinzi (2012)]. In t-SURFF, the flux through a surface while the laser is on is monitored. Calculating PES from this flux through a surface enclosing a relatively small computational grid is much more efficient than calculating it from the widely spread wavefunction at the end of the laser pulse on a much larger grid. However, the smaller the minimum photoelectron energy of interest is, the more post-propagation after the actual laser pulse is necessary. This drawback of t-SURFF has been overcome by Moraleset al.[Morales et al. (2016)] by noticing that the propagation of the wavefunction from the end of the laser pulse to infinity can be performed very efficiently in a single step. In this work, we introduceQprop3.0, in which this single-step post-propagation (dubbed i-SURFV) is added. Examples, illustrating the new feature, are discussed. A few other improvements, concerning mainly the parameter files, are also explained.NEW VERSION PROGRAM SUMMARYProgram Title:QpropProgram Files doi:http://dx.doi.org/10.17632/cxj2ygn4ph.2Licensing provisions:GNU General Public License, version 3Programming language:C++External routines/libraries:GNU Scientific Library, Open MPI (optional).Journal reference of previous version:Comput. Phys. Comm. 207(2016) 452–463Does the new version supersede the previous version?:Fully supports the functionality ofQprop2.0.Nature of problem:Efficient calculation of PES for typical strong-field and attosecond physics ionization scenarios.Solution method:The time-dependent Schrödinger equation is solved by propagating the electronic wavefunction using a Crank–Nicolson propagator. The wavefunction is represented by an expansion in spherical harmonics. The t-SURFF method in combination with i-SURFV is used to calculate PES.Reasons for the new version:The i-SURFV method is employed to speed up the calculation of PES.Summary of revisions:The i-SURFV method is implemented. A set of examples is provided.Additional comments including restrictions and unusual features:The atomic potential needs to be of finite range in case of t-SURFF/i-SURFV usage (i.e., the Coulomb tail is truncated at sufficiently large distances). The laser–matter interaction is described in dipole approximation and velocity gauge.For additional information see www.qprop.de