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

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.

QPC-TDSE程序作为一种通用工具，旨在研究理想孤立原子和分子中电子受激光驱动动力学，通过在单活性电子近似下求解全维非相对论时间依赖薛定谔方程（TDSE）来实现。该程序将全维电子波函数在球坐标系中展开为球谐函数和B样条函数，并采用一组并行Crank-Nicolson传播算子与分裂算子技术相结合，以在时间上演化波函数，支持离心和多极静态势，以处理原子和分子情景，并接受偶极近似内任意线性或椭圆偏振激光的组合。程序能够通过t-SURFF方法或投影到精确散射态或平面波上，提取光电子动量分布。其在不同情景中的应用实例，如阈值以上电离、飞秒时钟、高阶谐波产生等，亦被提供。