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Semiclassical initial value treatment of correlation functions.

Temira Sklarz¹, K G Kay

¹Department of Chemistry, Bar-Ilan University, Ramat-Gan 52900, Israel.

The Journal of Chemical Physics

|July 23, 2004

Summary

Two new semiclassical methods approximate vibrational system correlations. A novel half phase space approach offers accurate results for large systems with fewer calculations.

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Area of Science:

Quantum mechanics
Physical chemistry
Computational physics

Background:

Semiclassical methods approximate quantum dynamics.
Initial Value Representation (IVR) is a key technique.
Calculating correlation functions is computationally intensive.

Purpose of the Study:

To develop new semiclassical initial value representation (IVR) treatments.
To approximate correlation functions for vibrational systems.
To reduce computational cost for large systems.

Main Methods:

Developed two semiclassical IVR treatments.
Treated wave functions semiclassically, avoiding quantum calculations.
Used Monte Carlo techniques for multidimensional phase space integrations.
Tested methods on model systems up to 18 degrees of freedom.

Main Results:

Both new treatments accurately produced spectra for excited, anharmonic states.
The half phase space method required fewer trajectories for convergence.
The half phase space method's convergence scaled favorably with system size.

Conclusions:

The new semiclassical IVR treatments are effective for vibrational systems.
The half phase space method is a promising, computationally efficient technique for large systems.
This approach simplifies complex quantum calculations.

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