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Electron-hole pairs in organic photovoltaics dissociate efficiently despite their Coulomb-binding energy exceeding thermal energy at room temperature. The electronic states involved in charge separation couple to structured vibrational…
Multidimensional spectroscopy unveils the interplay of nuclear and electronic dynamics, which characterizes the ultrafast dynamics of various molecular and solid-state systems. In a class of models widely used for the simulation of such…
Divalent atoms provide excellent means for advancing control in Rydberg atom-based quantum simulation and computing, due to the second optically active valence electron available. Particularly promising in this context are circular Rydberg…
Vibrational wavepacket dynamics in the ground (X) and excited (B) electronic states of iodine under impulsive-pump/broadband-probe excitation are revisited. A method for accurate chirp correction, necessary to determine the zero time for…
We present an adiabatic approach to the design of entangling quantum operations with two electron spins localized in separate InAs/GaAs quantum dots via the Coulomb interaction between optically-excited localized states. Slowly-varying…
Rydberg-atom ensembles are switched from a weakly- into a strongly-interacting regime via adiabatic transformation of the atoms from an approximately non-polar into a highly dipolar quantum state. The resultant electric dipole-dipole forces…
The theory of correlated electron systems is formulated in a form which allows to use as a reference point an ab initio band structure theory (AIBST). The theory is constructed in two steps. As a first step the total Hamiltonian is…
We analytically tackle opto-vibronic interactions in molecular systems driven by either classical or quantum light fields. In particular, we examine a simple model of molecules with two relevant electronic levels, characterized by potential…
We consider an Hamiltonian with ultraviolet and infrared cutoffs, describing the interaction of relativistic electrons and positrons in the Coulomb potential with photons in Coulomb gauge. The interaction includes both interaction of the…
We propose a novel approach to calculate dynamical processes at ultrafast time scale in molecules in which vibrational and electronic motions are strongly mixed. The relevant electronic orbitals and their interactions are described by a…
We derive an accurate molecular orbital based expression for the coherent time evolution of a two-electron wave function in a quantum dot molecule where the electrons interact with each other, with external time dependent electromagnetic…
We present a study of the two dimensional circular quantum dot model Hamiltonian using a range of quantum chemical ab initio methods. Ground and excited state energies are computed on different levels of perturbation theories including the…
A one-dimensional model of interacting electrons with on-site $U$, nearest-neighbor $V$, and correlated-hopping interaction $T^{\ast}$ is studied at half-filling using the continuum-limit field theory approach. The ground state phase…
The interaction between electronic and vibrational degrees of freedom in single-molecule junctions may result from the dependence of the electronic energies or the electronic states of the molecular bridge on the nuclear displacement. The…
The presence of solvent tunes many properties of a molecule, such as its ground and excited state geometry, dipole moment, excitation energy, and absorption spectrum. Because the energy of the system will vary depending on the solvent…
Qubits strongly coupled to a photonic crystal give rise to many exotic physical scenarios, beginning with single and multi-excitation qubit-photon dressed bound states comprising induced spatially localized photonic modes, centered around…
Experiments studying vibrational effects on electronic transport through single molecules have observed several seemingly inconsistent behaviors, ranging from up to 30 harmonics of a vibrational frequency in one experiment, to an absence of…
We investigate the entanglement between electronic and vibrational degrees of freedom produced by a vibronic coupling in a molecular system described in the Born-Oppenheimer approximation. Entanglement in a pure state of the Hilbert space…
Conical intersections are ubiquitous in polyatomic molecules and responsible for a wide range of phenomena in chemistry and physics. We introduce and implement a local diabatic representation for the correlated electron-nuclear dynamics…
We report the measurement of ultrafast relaxation dynamics of excited states of carbon dioxide molecule using time-resolved pump-probe photoelectron spectroscopy. Neutral ground state carbon dioxide is excited to $nd\sigma_g$ Henning sharp…