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arXiv · 2101.08171

tRecX -- an environment for solving time-dependent Schr\"odinger-like problems

Armin Scrinzi
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Abstract

TRecX is a C++ code for solving generalized inhomogeneous time-dependent Schr\"odinger-type equations $id\Psi/dt = H[t,\Psi] + \Phi$ in arbitrary dimensions and in a variety of coordinate systems. The operator $H[t,\Psi]$ may have simple non-linearities, as in Gross-Pitaevskii and Hartree(-Fock) problems. Primary application of tRecX has been non-perturbative strong-field single and double photo-electron emission in atomic and molecular physics. The code is designed for large-scale {\it ab initio} calculations, for exploring models, and for advanced teaching in computational physics. Distinctive numerical methods are the time-dependent surface flux method for the computation of single and double emission spectra and exterior complex scaling for absorption. Wave functions and operators are handled by tree-structures with the systematic use of recursion on the coarse-grain level. Numerical, analytic, and grid-based discretizations can be combined and are treated on the same abstract level. Operators are specified in the input using a script language including symbolic algebra. User-friendly in- and output, error safety, and documentation are integrated by design.

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Armin Scrinzi. 2021-01-20. tRecX -- an environment for solving time-dependent Schr\"odinger-like problems. https://doi.org/10.1016/j.cpc.2021.108146

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