화학공학소재연구정보센터
Journal of Chemical Physics, Vol.121, No.1, 36-43, 2004
All-forward semiclassical simulations of nonlinear response functions
We propose a quantum trajectory algorithm for computing nonlinear response functions of condensed phase molecular systems based on a time-ordered expansion of the density matrix. The nth-order response function is expressed as a sum of 2(n) impulsive response pathways representing trajectories involving zero, one, and up to n interactions with short external pulses. These are evaluated using a forward propagation algorithm based upon a Liouville space extension of the Bohmian propagation method. (C) 2004 American Institute of Physics.