Search
Now showing items 1-5 of 5
Exciton Coherence Lifetimes from Electronic Structure
(American Institute of Physics, 2012-04-06)
We model the coherent energy transfer of an electronic excitation within covalently linked aromatic homodimers from first-principles. Our results shed light on whether commonly used models of the bath calculated via detailed ...
Fighting the Curse of Dimensionality in First-Principles Semiclassical Calculations: Non-Local Reference States for Large Number of Dimensions
(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 ...
Quantum Algorithm for Molecular Properties and Geometry Optimization
(American Institute of Physics, 2009)
Quantum computers, if available, could substantially accelerate quantum simulations. We extend this result to show that the computation of molecular properties (energy derivatives) could also be sped up using quantum ...
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 ...
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 ...