Commun. Comput. Phys., 13 (2013), pp. 1389-1407.

Efficient Grid Treatment of the Time Dependent Schrodinger Equation for Laser-Driven Molecular Dynamics

Fang Li 1*, Xiangying Hao 1, Xiaogang Li 1

1 Laboratory of Optical Information Technology, School of Science, Wuhan Institute of Technology, Wuhan 430073, China.

Received 12 December 2011; Accepted (in revised version) 31 May 2012
Available online 8 October 2012


We present an efficient method to solve the time dependent Schrodinger 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^+.

AMS subject classifications: 35Q41, 70H05, 70F07

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Key words: Time-dependent Schrodinger equation (TDSE), Hydrogen molecule, non-Born-Oppenheimer approximation.

*Corresponding author.
Email: (F. Li)

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