Communication: HK propagator uniformized along a one-dimensional manifold in weakly anharmonic systems

Journal Article · Fri Nov 14 00:00:00 EST 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4901301· OSTI ID:22415332

Kocia, Lucas; Heller, Eric J. ^[1]

---

1. Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts 02138 (United States)

A simplification of the Heller-Herman-Kluk-Kay (HK) propagator is presented that does not suffer from the need for an increasing number of trajectories with dimensions of the system under study. This is accomplished by replacing HK’s uniformizing integral over all of phase space by a one-dimensional curve that is appropriately selected to lie along the fastest growing manifold of a defining trajectory. It is shown that this modification leads to eigenspectra of quantum states in weakly anharmonic systems that can outperform the comparatively computationally cheap thawed Gaussian approximation method and frequently approach the accuracy of spectra obtained with the full HK propagator.

• OSTI ID: 22415332
• Journal Information: Journal of Chemical Physics, Vol. 141, Issue 18; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ACCURACY
APPROXIMATIONS
ONE-DIMENSIONAL CALCULATIONS
PHASE SPACE
PROPAGATOR
QUANTUM STATES
SPECTRA