相关论文: Charge-Transfer Selectivity and Quantum Interferen…
We investigate the time an electronic excitation travels in a supermolecular setup using a measurement process in an open quantum-system framework. The approach is based on the stochastic Schr\"odinger equation and uses a Hamiltonian from…
This work explores the ability of classical electronic structure methods to efficiently represent (compress) the information content of full configuration interaction (FCI) wave functions. We introduce a benchmark set of four hydrogen model…
We explore electron transport properties for the model of benzene-1, 4-dithiolate (BDT) molecule and for some other geometric models of benzene molecule attached to two semi-infinite one-dimensional metallic electrodes using the Green's…
We perform model-independent analyses extracting limits for the electric dipole moment of the electron and the P,T-odd scalar-pseudoscalar (S-PS) nucleon-electron coupling from the most recent measurements with atoms and molecules. The…
Energy and charge transfer across metal-semiconductor interfaces are the fundamental driving forces for a broad range of applications, such as computing, energy harvesting, and photodetection. However, the exact roles and physical…
Certain layered transition metal dichalcogenides (TMDCs), such as 1T-TaS2, show a rich collection of charge density wave (CDW) phases at different temperatures, and their atomic structures and electron conductions have been widely studied.…
Charge transfer plays a crucial role in many processes of interest in physics, chemistry, and bio-chemistry. In many applications the size of the systems involved calls for time-dependent density functional theory (TDDFT) to be used in…
In this paper, we present an analytical framework to derive the performance of a molecular communication system where a transmitter bio-nano-machine (TBN) is communicating with a fully-absorbing spherical receiver bio-nano-machine (RBN) in…
Conical intersections are ubiquitous in chemistry and physics, often governing processes such as light harvesting, vision, photocatalysis, and chemical reactivity. They act as funnels between electronic states of molecules, allowing rapid…
We apply wave packet methods to study an ion-trap system in the strong excitation regime imposing neither the rotating wave nor the Lamb-Dicke approximations. By this approach we show the existence of states with restricted phase space…
Electron-phonon coupling was believed to govern the carrier transport in halide perovskites and related phases. Here we demonstrate that electron-electron interaction plays a direct and prominent role in the low-temperature electrical…
At interfaces between conventional materials, band bending and alignment are classically controlled by differences in electrochemical potential. Applying this concept to oxides in which interfaces can be polar and cations may adopt a mixed…
Transient opto-electrical measurements of methylammonium lead iodide (MALI) perovskite solar cells (PSCs) are performed and analyzed in order to elucidate the operating mechanisms. The current response to a light pulse or voltage pulse…
For any linear system with unreduced dynamics governed by invertible propagators, we derive a closed, time-delayed, linear system for a reduced-dimensional quantity of interest. This method does not target dimensionality reduction: rather,…
We develop in this work a simple qualitative quantum electron transport model, in the strong light-matter coupling regime under dipole approximation, able to capture polaritonic signatures in the time-dependent electrical current. The…
The optical properties of molecules close to plasmonic nanostructures greatly differ from their isolated molecule counterparts. To theoretically investigate such systems in a Quantum Chemistry perspective, one has to take into account that…
We introduce a novel approach for a fully quantum description of coupled electron-ion systems from first principles. It combines the variational quantum Monte Carlo (QMC) solution of the electronic part with the path integral (PI) formalism…
Charge transport in organic semiconductors is notoriously extremely sensitive to the presence of disorder, both intrinsic and extrinsic, especially for n-type materials. Intrinsic dynamic disorder stems from large thermal fluctuations both…
The conductance of a molecular junction is commonly determined by either charge-transfer-doping, where alignment of the Fermi energy to the molecular levels is achieved, or tunnelling through the tails of molecular resonances within the…
The ability to control electronic states at the nanoscale has contributed to our modern understanding of condensed matter. In particular, quantum dot circuits represent model systems for the study of strong electronic correlations,…