Geometry of Nonadiabatic Quantum Hydrodynamics
Sign Up to like & getrecommendations! Published in 2019 at "Acta Applicandae Mathematicae"
DOI: 10.1007/s10440-019-00257-1
Abstract: The Hamiltonian action of a Lie group on a symplectic manifold induces a momentum map generalizing Noether’s conserved quantity occurring in the case of a symmetry group. Then, when a Hamiltonian function can be written… read more here.
Keywords: quantum hydrodynamics; hydrodynamics; nonadiabatic quantum; geometry ... See more keywords
Ab Initio Nonadiabatic Quantum Molecular Dynamics.
Sign Up to like & getrecommendations! Published in 2018 at "Chemical reviews"
DOI: 10.1021/acs.chemrev.7b00423
Abstract: The Born-Oppenheimer approximation underlies much of chemical simulation and provides the framework defining the potential energy surfaces that are used for much of our pictorial understanding of chemical phenomena. However, this approximation breaks down when… read more here.
Keywords: quantum molecular; quantum; molecular dynamics; approximation ... See more keywords
Mixed Quantum/Classical Method for Nonadiabatic Quantum Dynamics in Explicit Solvent Models: The ππ*/nπ* Decay of Thymine in Water as a Test Case.
Sign Up to like & getrecommendations! Published in 2018 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.7b01015
Abstract: We present a novel mixed quantum classical dynamical method to include solvent effects on internal conversion (IC) processes. All the solute degrees of freedom are represented by a wavepacket moving according to nonadiabatic quantum dynamics,… read more here.
Keywords: water; method; quantum classical; nonadiabatic quantum ... See more keywords