Browsing FAS Scholarly Articles by Author "Ceotto, Michele"
Now showing items 1-5 of 5
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Fighting the Curse of Dimensionality in First-Principles Semiclassical Calculations: Non-Local Reference States for Large Number of Dimensions
Ceotto, Michele; Tantardini, Gian Franco; Aspuru-Guzik, Alán (American Institute of Physics, 2011)Semiclassical methods face numerical challenges as the dimensionality of the system increases. In the general context of the theory of differential equations, this is known as the “curse of dimensionality.” In the present ... -
First Principles Semiclassical Calculations of Vibrational Eigenfunctions
Ceotto, Michele; Valleau, Stéphanie; Tantardini, Gian Franco; Aspuru-Guzik, Alán (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 ... -
First-Principles Semiclassical Initial Value Representation Molecular Dynamics
Ceotto, Michele; Atahan, Sule; Shim, Sangwoo; Tantardini, Gian Franco; Aspuru-Guzik, Alan (Royal Society of Chemistry, 2009)In this work, we explore the use of the semiclassical initial value representation (SC-IVR) method with first-principles electronic structure approaches to carry out classical molecular dynamics. The proposed approach can ... -
Multiple Coherent States for First-Principles Semiclassical Initial Value Representation Molecular Dynamics
Ceotto, Michele; Atahan, Sule; Tantardini, Glan Franco; Aspuru-Guzik, Alan (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 ... -
Reproducing Deep Tunneling Splittings, Resonances, and Quantum Frequencies in Vibrational Spectra From a Handful of Direct Ab Initio Semiclassical Trajectories
Conte, Riccardo; Aspuru-Guzik, Alan; Ceotto, Michele (American Chemical Society (ACS), 2013)A time-dependent semiclassical approach for vibrational spectra calculations is shown to describe deep tunneling splittings, resonances, and quantum frequencies in multidimensional multiwell systems, by propagating a very ...