QPC-TDSE: A parallel TDSE solver for atoms and small molecules in strong lasers

Published: 2 June 2023| Version 1 | DOI: 10.17632/xjm3kfgv75.1


The QPC-TDSE program serves as a general tool to study laser-driven dynamics of electrons in ideal isolated atoms and molecules by solving the full-dimensional non-relativistic time-dependent Schrödinger equation (TDSE) within single-active-electron approximation. It expands the full-dimensional electronic wavefunction in spherical coordinates by spherical harmonics and B-spline functions and employs a set of parallel Crank-Nicolson propagators combined with split-operator techniques to evolve the wavefunction in time, which support centrifugal and multi-polar static potentials to treat atomic and molecular scenarios and accepts arbitrary combinations of linearly or elliptically polarized lasers within the dipole approximation. The program is capable of extracting the photo-electron momentum distribution via t-SURFF approach or projection onto either the exact scattering states or the planewaves. Its applications in different scenarios are given as examples, e.g., above threshold ionization, attosecond clock, higher-order harmonic generation.



Atomic Physics, Molecular Physics, Computational Physics, Laser, Schrödinger Equation