QPROP: A Schrodinger-solver for intense laser-atom interaction
QPROP: A Schrodinger-solver for intense laser-atom interaction
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DOI：
10.1016/j.cpc.2005.11.001
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发表时间：
2006-03-01
影响因子：
6.3
通讯作者：
Koval, P
中科院分区：
文献类型：
--
作者：
Bauer, D;Koval, P
介绍了QPROP软件包。QPROP已经发展到研究激光-原子相互作用的非微扰制度，其中非线性现象，如阈值以上的电离，高次谐波的产生，和动态稳定是已知的发生。在非相对论性的制度和单活性电子近似下，这些现象可以研究与QPROP在最严格的方式，通过求解含时薛定谔方程在三维空间。由于QPROP是为研究在初始未扰动配置中球对称的量子系统而优化的，因此所有波函数都以球谐函数展开。波函数的时间传播是使用分裂算子方法进行的。光电子能谱计算采用窗口算子技术。QPROP除了在单电子近似下求解含时薛定谔方程外，还可以通过求解含时Kohn-Sham方程来研究多电子系统。
The QPROP package is presented. QPROP has been developed to study laser-atom interaction in the nonperturbative regime where nonlinear phenomena such as above-threshold ionization, high order harmonic generation, and dynamic stabilization are known to occur. In the nonrelativistic regime and within the single active electron approximation, these phenomena can be studied with QPROP in the most rigorous way by solving the time-dependent Schrodinger equation in three spatial dimensions. Because QPROP is optimized for the study of quantum systems that are spherically symmetric in their initial, unperturbed configuration, all wavefunctions are expanded in spherical harmonics. Time-propagation of the wavefunctions is performed using a split-operator approach. Photoelectron spectra are calculated employing a window-operator technique. Besides the solution of the time-dependent Schrodinger equation in single active electron approximation, QPROP allows to study many-electron systems via the solution of the time-dependent Kohn-Sham equations.