Semiclassical "Divide-and-Conquer" Method for Spectroscopic Calculations of High Dimensional Molecular Systems
arXiv:1707.02724 · doi:10.1103/PhysRevLett.119.010401
Abstract
A new semiclassical "divide-and-conquer" method is presented with the aim of demonstrating that quantum dynamics simulations of high dimensional molecular systems are doable. The method is first tested by calculating the quantum vibrational power spectra of water, methane, and benzene - three molecules of increasing dimensionality for which benchmark quantum results are available - and then applied to C60, a system characterized by 174 vibrational degrees of freedom. Results show that the approach can accurately account for quantum anharmonicities, purely quantum features like overtones, and the removal of degeneracy when the molecular symmetry is broken.
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- On-the-fly ab initio three thawed Gaussians approximation: A semiclassical approach to Herzberg-Teller spectra
- Vibrational Investigation of Nucleobases by Means of Divide and Conquer Semiclassical Dynamics
- Semiclassical vibrational spectroscopy with Hessian databases
- Representing Molecular Ground and Excited Vibrational Eigenstates with Nuclear Densities obtained from Semiclassical Initial Value Representation Molecular Dynamics
- A Semiclassical Framework for Mixed Quantum Classical Dynamics
- Applicability of the thawed Gaussian wavepacket dynamics to the calculation of vibronic spectra of molecules with double-well potential energy surfaces