J
John C. Tully
Researcher at Yale University
Publications - 201
Citations - 20862
John C. Tully is an academic researcher from Yale University. The author has contributed to research in topics: Excited state & Scattering. The author has an hindex of 73, co-authored 200 publications receiving 19496 citations. Previous affiliations of John C. Tully include Alcatel-Lucent & Bell Labs.
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Molecular dynamics with electronic transitions
TL;DR: In this article, a method for carrying out molecular dynamics simulations of processes that involve electronic transitions is proposed, where the time dependent electronic Schrodinger equation is solved self-consistently with the classical mechanical equations of motion of the atoms.
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Trajectory Surface Hopping Approach to Nonadiabatic Molecular Collisions: The Reaction of H+ with D2
John C. Tully,Richard K. Preston +1 more
TL;DR: In this article, an extension of the classical trajectory approach is proposed that may be useful in treating many types of nonadiabatic molecular collisions, where nuclei are assumed to move classically on a single potential energy surface until an avoided surface crossing or other region of large NDE coupling is reached.
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Proton transfer in solution: Molecular dynamics with quantum transitions
TL;DR: In this article, the authors apply the surface-hopping method to proton transfer in solution, where the quantum particle is an atom, using full classical mechanical molecular dynamics for the heavy atom degrees of freedom, including the solvent molecules.
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Mixed quantum–classical dynamics
TL;DR: In this article, a unified derivation of the mean-field and surface-hopping approaches to mixed quantum-classical dynamics is presented, which elucidates the underlying approximations of the methods and their strengths and weaknesses.
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Perspective: Nonadiabatic dynamics theory.
TL;DR: This Perspective examines the most significant theoretical and computational obstacles to achieving nonadiabatic dynamics realism, and suggests some possible strategies that may prove fruitful.