Related papers: A quantum dynamics method for excited electrons in…
We present a novel joint time-dependent density-functional theory for the description of solute-solvent systems in time-dependent external potentials. Starting with the exact quantum-mechanical action functional for both electrons and…
Intermolecular charge-transfer is a highly important process in biology and energy-conversion applications where generated charges need to be transported over several moieties. However, its theoretical description is challenging since the…
Trapped atomic ions are a versatile platform for studying interactions between spins and bosons by coupling the internal states of the ions to their motion. Measurement of complex motional states with multiple modes is challenging, because…
Extensive calculations of the electric-dipole matrix elements in alkali-metal atoms are conducted using the relativistic all-order method. This approach is a linearized version of the coupled-cluster method, which sums infinite sets of…
We present a detailed account of the technical aspects of stochastic quantum molecular dynamics, an approach introduced recently by the authors [H. Appel and M. Di Ventra, Phys. Rev. B 80 212303 (2009)] to describe coupled electron-ion…
Elucidation of the mechanism for optical spin initialization of point defects in solids in the context of quantum applications requires an accurate description of the excited electronic states involved. While variational density functional…
We have developed a scattering matrix approach to coherent transport through an adiabatically driven conductor based on photon-assisted processes. To describe the energy exchange with the pumping fields we expand the Floquet scattering…
Charge transfer (CT) processes that are electronically non-adiabatic are ubiquitous in chemistry, biology, and materials science, but their theoretical description requires diabatic states or adiabatic excited states. For complex systems,…
We have studied the electron hopping in a two-CdSe quantum dot system linked by an azobenzene-derived light-switching molecule. This system can be considered as a prototype of a QD supercrystal. Following the computational strategies given…
Quantum information measures are used to study the quantum phase diagrams of the two-level Dicke model including the atomic dipole-dipole interaction, for a finite number of particles, with and without the rotating-wave approximation, which…
We present a computational protocol, based on density matrix perturbation theory, to obtain non-adiabatic, frequency-dependent electron-phonon self-energies for molecules and solids. Our approach enables the evaluation of electron-phonon…
We study the coupling of internal electronic excitations to vibrational modes of the external motion of ultracold atoms in an optical lattice. For different ground and excited state potentials the on-site coupling of excitations and…
Electron transfer is at the heart of many fundamental physical, chemical, and biochemical processes essential for life. The exact simulation of these reactions is often hindered by the large number of degrees of freedom and by the essential…
We theoretically investigate the ability of free electrons to yield information on the nonlinear Floquet dynamics of atomic systems subject to intense external illumination. By applying a quantum-mechanical formalism to describe the…
We present a real-time path integral theory for the rate of electron transfer reactions. Using graph theoretic techniques, the dynamics is expressed in a formally exact way as a set of integral equations. With a simple approximation for the…
We design a quantum molecular dynamics method for strongly correlated electron metals. The strong electronic correlation effects are treated within a real-space version of the Gutzwiller variational approximation (GA), which is suitable for…
The movement of the particles in a capillary electrophoretic system under electroosmotic flow was modeled using Monte Carlo simulation with Metropolis algorithm. Two different cases, with repulsive and attractive interactions between…
In bulk systems, molecules are routinely identified by their vibrational spectrum using Raman or infrared spectroscopy. In recent years, vibrational excitation lines have been observed in low-temperature conductance measurements on single…
Intense light with frequencies above typical atomic or molecular ionization potentials as provided by free-electron lasers couples many photons into extended targets such as clusters and biomolecules. This implies, in contrast to…
In this paper, we apply the recently developed ab initio renormalized excitonic method (REM) to the excitation energy calculations of various molecular aggregates, through the extension of REM to the time-dependent density functional theory…