We review one of the most versatile theoretical approaches to the study of time-dependent
correlated quantum transport in nano-systems: the non-equilibrium Green's function (NEGF) …

We investigate the real-time current response of strongly correlated quantum dot systems
under sinusoidal driving voltages. By means of an accurate hierarchical equations of motion …

To assist the design of efficient molecular junctions, a precise understanding of the charge
transport mechanisms through nanoscaled devices is of prime importance. In the present …

Time-dependent quantum transport: An efficient method based on Liouville-von-Neumann
equation for single-electron density matrix | The Journal of Chemical Physics | AIP Publishing …

A newly developed hybrid quantum mechanics and electromagnetics (QM/EM) method [Yam
et al. Phys. Chem. Chem. Phys. 2011, 13, 14365] is generalized to simulate the real time …

The real-time electronic dynamics on material surfaces is critically important to a variety of
applications. However, their simulations have remained challenging for conventional …

Time‐dependent quantum transport parameters for graphene nanoribbons (GNR) are
calculated by the hierarchical equation of motion (HEOM) method based on the …

We present the time-dependent holographic electron density theorem (TD-HEDT), which
lays the foundation of time-dependent density-functional theory (TDDFT) for open electronic …

We design a new type of molecular diode, based on the organoimido derivatives of
hexamolybdates, by exploring the rectifying performances using density functional theory …

We present a first‐principles Liouville–von Neumann equation for open systems. The time‐
dependent holographic electron density theorem which is the foundation for our formalism is …