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Single-Hessian thawed Gaussian approximation
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DOI：10.1063/1.5090122.png)
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摘要
En 中文
To alleviate the computational cost associated with on-the-fly ab initio semiclassical calculations of molecular spectra, we propose the single Hessian thawed Gaussian approximation in which the Hessian of the potential energy at all points along an an harmonic classical trajectory is approximated by a constant matrix. The spectra obtained with this approximation are compared with the exact quantum spectra of a one-dimensional Morse potential and with the experimental spectra of ammonia and quinquethiophene. In all cases, the single Hessian version performs almost as well as the much more expensive on ab initio thawed Gaussian approximation and significantly better than the global harmonic schemes. Remarkably, unlike the thawed Gaussian approximation, the proposed method conserves energy exactly, despite the time dependence of the corresponding effective Hamiltonian, and, in addition, can be mapped to a higher-dimensional time independent classical Hamiltonian system. We also provide a detailed comparison with several related approximations used for accelerating prefactor calculations in semiclassical simulations. (C) 2019 Author(s).
Keyword:
TIME-DEPENDENT APPROACH
CLASSICAL S-MATRIX
HERZBERG-TELLER
FRANCK-CONDON
PHOTOELECTRON-SPECTRA
DYNAMICS SIMULATIONS
QUANTUM DYNAMICS
OPTICAL-SPECTRA
ABSORPTION
MOLECULES
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期刊
IF:
3.1
论文数:
7.2W
被引数:
23.2W
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Accelerated direct semiclassical molecular dynamics using a compact finite difference Hessian schemeOAAI
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