相关论文: First-principles investigation of dynamical proper…

Based on the non-equilibrium Green's function (NEGF) coupled with density function theory (DFT), namely, NEGF-DFT quantum transport theory, we propose an efficient formalism to calculate the transient current of molecular devices under a…

We report first principles investigation of time-dependent current of molecular devices under a step-like pulse.Our results show that although the switch-on time of the molecular device is comparable to the transit time, much longer time is…

Transport in molecular electronic devices is different from that in semiconductor mesoscopic devices in two important aspects: (1) the effect of the electronic structure and (2) the effect of the interface to the external contact. A…

We put forward a first-principle NonEquilibrium Green's Function (NEGF) approach to calculate the transient photoabsorption spectrum of optically thin samples. The method can deal with pump fields of arbitrary strength, frequency and…

We prove that the electron density function of a real physical system can be uniquely determined by its values on any finite subsystem. This establishes the existence of a rigorous density-functional theory for any open electronic system.…

To explore whether the density-functional theory non-equilibrium Green's function formalism (DFT-NEGF) provides a rigorous framework for quantum transport, we carried out time-dependent density functional theory (TDDFT) calculations of the…

Confined nanoscale spaces, electric fields and tunneling currents make the molecular electronic junction an experimental device for the discovery of new, out-of-equilibrium chemical reactions. Reaction-rate theory for current-activated…

Transition metal oxides belong to a genre of quantum materials essential for the exploration of theoretical methods for quantifying electronic correlation. Finding an efficient and accurate first principles method for the assertion of such…

Nonequilibrium electron dynamics in solids is an important subject from both fundamental and technological points of view. The recent development of laser technology has enabled us to study ultrafast electron dynamics in the time domain.…

In the study the response time of ultrafast transistor and peak transient current to prevent melt down of nano-chips, the first principles transient current calculation plays an essential role in nanoelectronics. The first principles…

First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…

In recent years, several experimental groups have reported measurements of the current-voltage (I-V) characteristics of individual or small numbers of molecules. Our purpose in this chapter is to provide an intuitive explanation for the…

A theoretical understanding of the experimental electronic transport phenomena in gas sensors based on DNA functionalized graphene is presented by quantitatively investigating the time-dependent electronic transport in these devices using…

The Non-equilibrium Green's function (NEGF) formalism is a particularly powerful method to simulate the quantum transport properties of nanoscale devices such as transistors, photo-diodes, or memory cells, in the ballistic limit of…

We prove the existence of the exact density-functional theory formalism for open electronic systems, and develop subsequently an exact time-dependent density-functional theory (TDDFT) formulation for the dynamic response. The TDDFT…

A method for carrying out semiclassical initial value representation calculations using first-principles molecular dynamics (FP-SC-IVR) is presented. This method can extract the full vibrational power spectrum of carbon dioxide from a…

We propose a first-principles time-dependent density functional theoretical (TDDFT) approach in momentum (P) space for quantitative study of electron transport in molecular devices under arbitrary biases. In this approach, the basic…

Based on the nonequilibrium Green's function (NEGF), we develop a quantum nonlinear theory to study time-dependent ac transport properties in the low frequency and nonlinear bias voltage regimes. By expanding NEGF in terms of time to the…

This article reviews the application of the non-equilibrium Green's function formalism to the simulation of novel photovoltaic devices utilizing quantum confinement effects in low dimensional absorber structures. It covers well-known…

Based on our earlier works [Phys. Rev. B 75, 195127 (2007) & J. Chem. Phys. 128, 234703 (2008)], we propose a formally exact and numerically convenient approach to simulate time-dependent quantum transport from first-principles. The…