S
Sule Atahan
Researcher at Harvard University
Publications - 3
Citations - 251
Sule Atahan is an academic researcher from Harvard University. The author has contributed to research in topics: Initial value problem & Semiclassical physics. The author has an hindex of 3, co-authored 3 publications receiving 223 citations.
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Multiple coherent states for first-principles semiclassical initial value representation molecular dynamics
TL;DR: A multiple coherent states implementation of the semiclassical approximation is introduced and employed to obtain the power spectra with a few classical trajectories and successfully reproduce anharmonicity and Fermi resonance splittings at a level of accuracy comparable to semiclassicals simulations of thousands of trajectories.
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First-principles semiclassical initial value representation molecular dynamics
TL;DR: In this article, the authors explore the use of the semiclassical initial value representation (SC-IVR) method with first-principles electronic structure approaches to carry out classical molecular dynamics, and extract the vibrational power spectrum of carbon dioxide from a single trajectory providing numerical results that agree with experiment and quantum calculations.
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Theoretical Characterization of the Air-Stable, High-Mobility Dinaphtho[2,3-b:2′3′-f]thieno[3,2-b]-thiophene Organic Semiconductor
TL;DR: In this paper, the authors investigated the microscopic charge transport parameters of the DNTT molecule and crystal and showed that the moderate anisotropy of the hole mobility is highly dependent on the presence of in-plane herring-bonelike intermolecular interactions with large electronic coupling (transfer integral) values (ca. 0.1 eV).