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We characterize both entanglement and quantum coherence in a molecular system by connecting the linear entropy of electronic-nuclear entanglement with Wigner-Yanase skew information measuring vibronic coherence and local quantum uncertainty on electronic energy. Linear entropy of entanglement and quantifiers of quantum coherence are derived for a molecular system described in a bipartite Hilbert space H=Hel x Hvib of finite dimension Nel x Nv, and relations between them are established. For the specific case of the electronic-vibrational entanglement, we find the linear entropy of entanglement as having a more complex informational content than the von Neumann entropy. By keeping the information carried by the vibronic coherences in a molecule, linear entropy seizes vibrational motion in the electronic potentials as entanglement dynamics. We analyze entanglement oscillations in an isolated molecule, and show examples for the control of entanglement dynamics in a molecule through the creation of coherent vibrational wave packets in several electronic potentials by using chirped laser pulses.
Non-Markovian quantum evolution of the electronic subsystem in a laser-driven molecule is characterized through the appearance of negative decoherence rates in the canonical form of the electronic master equation. For a driven molecular system descri
We present a new algorithm for vibrational control in deuterium molecules that is feasible with current experimental technology. A pump mechanism is used to create a coherent superposition of the D2+ vibrations. A short, intense infrared control puls
We measure the ratio $gamma$ of the momentum-transfer to the vibrational quenching cross section for the X ($^1Sigma^+$), $ u=1$, $mathrm{J=0}$ state of molecular thorium monoxide (ThO) in collisions with atomic $^3$He between 800 mK and 2.4 K. We ob
Recent observations of beating signals in the excitation energy transfer dynamics of photosynthetic complexes have been interpreted as evidence for sustained coherences that are sufficiently long-lived for energy transport and coherence to coexist. T
A mixed quantum-classical approach to simulate the coupled dynamics of electrons and nuclei in nanoscale molecular systems is presented. The method relies on a second order expansion of the Lagrangian in time-dependent density functional theory (TDDF