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

Published online by Cambridge University Press:  03 June 2015

Fang Li ,
Xiangying Hao  and
Xiaogang Li
Fang Li*
Affiliation:
Laboratory of Optical Information Technology, School of Science, Wuhan Institute of Technology, Wuhan 430073, China
Xiangying Hao
Affiliation:
Laboratory of Optical Information Technology, School of Science, Wuhan Institute of Technology, Wuhan 430073, China
Xiaogang Li
Affiliation:
Laboratory of Optical Information Technology, School of Science, Wuhan Institute of Technology, Wuhan 430073, China
*
Email:lifang [email protected]
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Abstract

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

Keywords

35Q4170H0570F07Time-dependent Schrödinger equation (TDSE)Hydrogen moleculenon-Born-Oppenheimer approximation
Type
Research Article
Information
Communications in Computational Physics , Volume 13 , Issue 5 , May 2013 , pp. 1389 - 1407
Copyright
Copyright © Global Science Press Limited 2013

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