相关论文: Exact Potential Energy Surface for Molecules in Ca…
The exact time-dependent potential energy surface driving the nuclear dynamics was recently shown to be a useful tool to understand and interpret the coupling of nuclei, electrons, and photons, in cavity settings. Here we provide a detailed…
Nonadiabatic quantum interferences emerge whenever nuclear wavefunctions in different electronic states meet and interact in a nonadiabatic region. In this work, we analyze how nonadiabatic quantum interferences translate in the context of…
The rapidly developing and converging fields of polaritonic chemistry and quantum optics necessitate a unified approach to predict strongly-correlated light-matter interactions with atomic-scale resolution. Combining concepts from both…
Electron-positron interactions have been utilized in various fields of science. Here we develop time-dependent multi-component density functional theory to study the coupled electron-positron dynamics from first principles. We prove that…
The exact nuclear time-dependent potential energy surface arises from the exact decomposition of electronic and nuclear motion, recently presented in [A. Abedi, N. T. Maitra, and E. K. U. Gross, Phys. Rev. Lett. 105, 123002 (2010)]. Such…
Cavity polaritonics is capturing the imagination of the chemistry community because of the novel opportunities it creates to direct chemistry. Electron transfer (ET) reactions are among the simplest reactions, and they also underpin…
Advances in nanophotonics, quantum optics, and low-dimensional materials have enabled precise control of light-matter interactions down to the nanoscale. Combining concepts from each of these fields, there is now an opportunity to create…
The standard description of cavity-modified molecular reactions typically involves a single (resonant) mode, while in reality the quantum cavity supports a range of photon modes. Here we demonstrate that as more photon modes are accounted…
Strong coupling of molecules to the vacuum field of micro cavities can modify the potential energy surfaces opening new photophysical and photochemical reaction pathways. While the influence of laser fields is usually described in terms of…
We theoretically study the transport of exciton polaritons under different applied photon potentials. The relation between the photon potentials and the thickness of the cavity layer is calculated by the finite element simulation. The…
In order to study electron-transfer mediated chemical processes on a metal surface, one requires not one but two potential energy surfaces (one ground state and one excited state) as in Marcus theory. In this letter, we report that a novel,…
The decomposition of electronic and nuclear motion presented in~[A. Abedi, N. T. Maitra, and E. K. U. Gross, Phys. Rev. Lett. 105, 123002 (2010)] yields a time-dependent potential that drives the nuclear motion and fully accounts for the…
Polaritonic states, which arise from strong coupling between light and matter, show great promise in modifying chemical reactivity. However, reproducible enhancement of chemical reactions with polaritons is challenging due to a lack of…
We calculated the dynamics of nuclear wave packets in coupled electron-vibration systems and their nonlinear optical responses. We found that the quantized nature of the vibrational modes is observed in pump-probe spectra particularly in…
We consider the quantum dynamics of a charged particle in Euclidean space subjected to electric and magnetic fields under the presence of a potential that forces the particle to stay close to a compact surface. We prove that, as the…
We employ the exact factorization of a multi-component wavefunction to analyze the dynamics of interacting photons, electrons and nuclei. We consider physical situations emerging in the regime of strong coupling between light excitations…
We demonstrate that the driving forces for ion adsorption to the air-water interface for point charge models results from both cavitation and a term that is of the form of a negative electrochemical surface potential. We carefully…
We identify peak and valley structures in the exact exchange-correlation potential of time-dependent density functional theory that are crucial for time-resolved electron scattering in a model one-dimensional system. These structures are…
The electromagnetic polarizabilities are fundamental properties of the proton that characterize its response to an external EM field. The generalization of the EM polarizabilities to non-zero four-momentum transfer opens up a powerful path…
We present a model for Desorption Induce by (Multiple) Electronic Transitions (DIET/DIMET) based on potential energy surfaces calculated with the Delta Self-Consistent Field extension of Density Functional Theory. We calculate potential…