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All-forward semiclassical simulations of nonlinear response functions.
Shaul Mukamel1, Jeremy B Maddox
1Department of Chemistry, University of California-Irvine, Irvine, California 92697-2025, USA. smukamel@uci.edu
The Journal of Chemical Physics
|July 21, 2004
Summary
We developed a quantum trajectory algorithm to compute molecular system responses. This method efficiently calculates nonlinear response functions using impulsive pathways and Bohmian propagation.
Area of Science:
- Quantum chemistry
- Computational physics
- Molecular dynamics
Background:
- Nonlinear response functions are crucial for understanding molecular system dynamics.
- Current methods for computing these functions can be computationally intensive.
Purpose of the Study:
- To develop a novel quantum trajectory algorithm for calculating nonlinear response functions.
- To provide an efficient method for condensed phase molecular systems.
Main Methods:
- The algorithm utilizes a time-ordered expansion of the density matrix.
- Response functions are calculated as a sum of impulsive response pathways.
- A Liouville space extension of the Bohmian propagation method is employed for evaluation.
Main Results:
- The proposed algorithm computes the nth-order response function.
- It represents the function as 2(n) impulsive response pathways.
- These pathways involve zero to n interactions with external pulses.
Conclusions:
- The quantum trajectory algorithm offers an efficient approach for computing nonlinear response functions.
- This method is applicable to condensed phase molecular systems.
- The use of Bohmian propagation provides a robust framework for trajectory evaluation.