Browsing FAS Scholarly Articles by Keyword "carbon compounds"
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First Principles Semiclassical Calculations of Vibrational Eigenfunctions
(American Institute of Physics, 2011)Vibrational eigenfunctions are calculated on-the-fly using semiclassical methods in conjunction with ab initio density functional theory classical trajectories. Various semiclassical approximations based on the time-dependent ... -
Multiple Coherent States for First-Principles Semiclassical Initial Value Representation Molecular Dynamics
(American Institute of Physics, 2009)A multiple coherent states implementation of the semiclassical approximation is introduced and employed to obtain the power spectra with a few classical trajectories. The method is integrated with the time-averaging ...