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Molecular absorption and photo-electron spectra can be efficiently predicted with real-time time-dependent density-functional theory (TDDFT). We show here how these techniques can be easily extended to study time-resolved pump-probe…
We study the transition probability and coherence of a two-site system, interacting with an oscillator. Both properties depend on the initial preparation. The oscillator is prepared in a thermal state and, even though it cannot be…
The induction of dc electronic transport in rigid and flexible trans-polyacetylene oligomers according to the $\omega$ vs. $2\omega$ coherent control scenario is investigated using a quantum-classical mean field approximation. The approach…
In this work, we study the effects of non-Condon vibronic coupling on the quantum coherence of excitation energy transfer, via the exact dissipaton-equation-of-motion (DEOM) evaluations on excitonic model systems. Field-triggered excitation…
A model of strongly disordered lattice system with long-range Coulomb interactions between localized charge carriers has been considered. The total electronic energy is characterized by the presence of multiple metastable minima (including…
This chapter gives an introduction to qualitative and quantitative topological analyses of molecular electronic transitions. Among the possibilities for qualitatively describing how the electronic structure of a molecule is reorganized upon…
Coherent electron transport through a quantum channel in the presence of a general extended scattering potential is investigated using a T-matrix Lippmann-Schwinger approach. The formalism is applied to a quantum wire with Gaussian type…
Discontinuous changes in the electronic structure upon infinitesimal changes to the Hamiltonian are demonstrated. Remarkably, these are revealed in one and two electron molecular systems if the realm of the nuclear charge is extended to be…
In the dynamics of atoms and molecules at metal surfaces, electron-hole pair excitations can play a crucial role. In the case of hyperthermal hydrogen atom scattering, they lead to nonadiabatic energy loss and highly inelastic scattering.…
This research demonstrates analytical time-dependent non-equilibrium green function (TD-NEGF) algorithms to investigate dynamical functionalities of quantum devices, especially for photon-assisted transports. Together with the lumped…
Exchange interactions are a manifestation of the quantum mechanical nature of the electrons and play a key role in predicting the properties of materials from first principles. In density functional theory (DFT), a widely used approximation…
Electronic decoherence processes in trans-polyacetylene oligomers are considered by explicitly computing the time dependent molecular polarization from the coupled dynamics of electronic and vibrational degrees of freedom in a mean-field…
Ensemble density functional theory (EDFT) is a promising alternative to time-dependent density functional theory for computing electronic excitation energies. Using coordinate scaling, we prove several fundamental exact conditions in EDFT…
We show that coherent electron transport through zero-dimensional systems can be used to tailor the shape of the system's transmission function. This quantum-engineering approach can be used to enhance the performance of quantum dots or…
The role of noise in the transport properties of quantum excitations is a topic of great importance in many fields, from organic semiconductors for technological applications to light-harvesting complexes in photosynthesis. In this paper we…
We extract electron transport properties from atomistic simulations of a two-component plasma, by mapping the long-wavelength behaviour to a two-fluid model. The mapping procedure is performed via Markov Chain Monte Carlo sampling over…
The effects of finite temperature in transport through nanoscopic systems exhibiting uniaxial magnetic anisotropy D, such as molecular magnets, adatoms, or quantum dots side-coupled to a large spin are analyzed in the Kondo regime. The…
We theoretically investigate the flow of the atomic excitations in a driven chiral-coupled atomic chain with nonreciprocal decay channels. This one-dimensional system allows infinite-range dipole-dipole interaction, and enables directional…
We introduce a protocol for dynamical dispersion engineering in an atomic chain consisting of an ordered array of multi-level atoms with subwavelength lattice constant. This chain supports dark states that are protected from dissipation in…
We study time-dependent electron transport through an Anderson model. The electronic interactions on the impurity site are included via the self-energy approximations at Hartree-Fock (HF), second Born (2B), GW, and T-Matrix level as well as…