Related papers: Charge-Transfer Selectivity and Quantum Interferen…
We investigate how short and long electron trajectory contributions to high harmonic emission and their interferences give access to intra-molecular dynamics. In the case of unaligned molecules, we show experimental evidences that the long…
The coupling of light to electrical charge carriers in semiconductors is the foundation of many technological applications. Attosecond transient absorption spectroscopy measures simultaneously how excited electrons and the vacancies they…
We study the charge transport properties of triangular quantum dot molecule (TQDM) connected to metallic electrodes, taking into account all correlation functions and relevant charging states. The quantum interference (QI) effect of TQDM…
A configuration-interaction time-dependent density functional theory (CI-TDDFT) for nuclear dynamics is developed. In this framework, the correlated nuclear many-body wave function is expanded in terms of time-dependent many-particle…
The electrical conductance of molecular junctions may strongly depend on the temperature, and weakly on molecular length, under two distinct mechanisms: phase-coherent resonant conduction, with charges proceeding via delocalized molecular…
Using the tight-binding model and the generalized Green's function formalism, the effect of quantum interference on the electron transport through the benzene molecule in a semiconductor/benzene/semiconductor junction is numerically…
Coulomb interactions in atomically thin materials are uniquely sensitive to variations in the dielectric screening of the environment, which can be used to control quasiparticles and exotic quantum many-body phases. A static approximation…
Hybridization effects play a crucial role in determining the electronic properties of hybrid inorganic/organic interfaces. To gain insight into these important interactions, we perform a first-principles study based on hybrid…
Electric control of individual atoms or molecules in a solid-state system offers a promising way to bring quantum mechanical functionalities into electronics. This idea has recently come into the reach of the established domain of silicon…
Atomically thin layers of transition metal dichalcogenides (TMDCs) exhibit exceptionally strong Coulomb interaction between charge carriers due to the two-dimensional carrier confinement in connection with weak dielectric screening. The van…
Charge transfer complexes are materials with a wide range of interesting optical and electronic properties. They have seen a great deal of research over the past decade, both in device development as well as research to elucidate the…
We look for manifestations of quantum interference effects in the Seebeck coefficient of a molecular junction, when the electronic conductance exhibits pronounced destructive interference features due to the presence of quasi-degenerate…
We present a wave-function based method to solve the time-dependent many-electron Schr\"odinger equation (TDSE) with special emphasis on strong-field ionization phenomena. The theory builds on the configuration-interaction (CI) approach…
The accurate determination of the lowest electron attachment ($EA$) and ionization ($IP$) energies for molecules embedded in molecular junctions is important for correctly estimating, \emph{e.g.}, the magnitude of the currents ($I$) or the…
In this paper, we study the evolution of tokens through the depth of encoder-only transformer models at inference time by modeling them as a system of particles interacting in a mean-field way and studying the corresponding dynamics. More…
In parallel with the evolution of femtosecond and attosecond laser as well as free-electron laser technology, a variety of theoretical methods have been developed to describe the behavior of atoms, molecules, clusters, and solids under the…
Bridge-mediated electron transfer (ET) between a donor and an acceptor is prototypical for the description of numerous most important ET scenarios. While multi-step ET and the interplay of sequential and direct superexchange transfer…
A recent direction in quantum computing for molecular electronic structure sees the use of quantum devices as configuration sampling machines integrated within high-performance computing (HPC) platforms. This appeals to the strengths of…
We study the model of a molecular switch comprised of a molecule with a soft vibrational degree of freedom coupled to metallic leads. In the presence of strong electron-ion interaction, different charge states of the molecule correspond to…
Collisionless cross-field electron transport in an E x B configuration relevant for electric propulsion is studied using data from a (z, {\theta}) full-PIC simulation. Higher-order spectral analysis shows that transport is dominated by the…