相关论文: Charge-Transfer Selectivity and Quantum Interferen…

Charge density waves (CDWs) in transition metal dichalcogenides are the subject of growing scientific interest due to their rich interplay with exotic phases of matter and their potential technological applications. Here, using density…

We investigate the control of electronic energy transfer in molecular dimers through the preparation of specific vibrational coherences prior to electronic excitation, and its observation by nonlinear wave-packet interferometry.…

We investigate the quantum dynamics of wave packets in a class of decorated lattices, both quasiperiodic and random, where a nominal quasi-one dimensionality is introduced at local levels, bringing in a deterministic or even random…

The study of time-dependent, many-body transport phenomena is increasingly within reach of ultra-cold atom experiments. We show that the introduction of spatially inhomogeneous interactions, e.g., generated by optically-controlled…

A time-dependent inelastic electron transport theory for strong electron-phonon interaction is established via the equations of motion method combined with the small polaron transformation. In this work, the dissipation via electron-phonon…

We study the significance and characteristics of interfacial dynamical charge transfer at metal-organic interfaces for the organic semiconductor model system 1,4,5,8-naphthalene-tetracarboxylic dianhydride (NTCDA) on Ag(111) quantitatively.…

Coherent electronic transport through individual molecules is crucially sensitive to quantum interference. Using exact diagonalization techniques, we investigate the zero-bias and zero-temperature conductance through $\pi$-conjugated…

We present an implementation of a time-dependent multiconfiguration self-consistent-field (TD-MCSCF) method [R. Anzaki et al., Phys. Chem. Chem. Phys. 19, 22008 (2017)] with the full configuration interaction expansion for coupled…

Simulating electrified metal/water interfaces with explicit solvent under constant potential is essential for understanding electrochemical processes, yet remains prohibitively expensive with ab initio methods. We present TRECI, a…

The simulation of ion-atom collisions remains a formidable challenge due to the complex interplay between electronic and nuclear degrees of freedom. We present a hybrid quantum-classical computing framework for simulating time-dependent…

Independent control of numerous electrodes in quantum charge-coupled device architectures presents a significant challenge for wiring and hardware scalability. To address this issue, we demonstrate a voltage control method based on…

In all theoretical treatments of electron transport through single molecules between two metal electrodes, a clear distinction has to be made between a coherent transport regime with a strong coupling throughout the junction and a Coulomb…

Electron transfer with changing occupation in the 4f subshell poses a considerable challenge for quantitative predictions in quantum chemistry. Using the example of cerium oxide, we identify the main deficiencies of common…

We report on dynamical quantum transport simulations for realistic molecular devices based on an approximate formulation of time-dependent Density Functional Theory with open boundary conditions. The method allows for the computation of…

We study the collective electronic excitations in metallic single- and bilayer transition metal dichalcogenides (TMDCs) using time dependent density functional theory in the random phase approximation. For very small momentum transfers…

We investigate the time-dependent, coherent, and dissipative dynamics of bound particles in single multilevel quantum dots in the presence of sequential tunnelling transport. We focus on the nonequilibrium regime where several channels are…

A mixed quantum-classical approach to simulate the coupled dynamics of electrons and nuclei in nanoscale molecular systems is presented. The method relies on a second order expansion of the Lagrangian in time-dependent density functional…

We present a theoretical investigation of the voltage-driven metal insulator transition based on solving coupled Boltzmann and Hartree-Fock equations to determine the insulating gap and the electron distribution in a model system -- a one…

The proposed switching mechanism is based on an electronically-induced metal-insulator transition occurring in conditions of the excess non-equilibrium carrier density under the applied electric field. First, this mechanism is developed on…

The interaction of energetic ions with the electronic and ionic system of target materials is an interesting but challenging multi-scale problem and understanding of the early stages after impact of heavy, initially charged ions is…