TY - JOUR
T1 - Efficient Grid Treatment of the Time Dependent Schrödinger Equation for Laser-Driven Molecular Dynamics
AU - Fang Li, Xiangying Hao, Xiaogang Li
JO - Communications in Computational Physics
VL - 5
SP - 1389
EP - 1407
PY - 2013
DA - 2013/05
SN - 13
DO - http://doi.org/10.4208/cicp.121211.310512a
UR - https://global-sci.org/intro/article_detail/cicp/7279.html
KW - 
AB - <p style="text-align: justify;">We present an efficient method to solve the time dependent Schrödinger equation for modeling the dynamics of diatomic molecules irradiated by intense ultrashort laser pulse without Born-Oppenheimer approximation. By introducing a variable prolate spheroidal coordinates and discrete variable representations of the Hamiltonian, we can accurately and efficiently simulate the motion of both electronic and molecular dynamics. The accuracy and convergence of this method are tested by simulating the molecular structure, photon ionization and high harmonic generation of $H_2^+$.</p>