相关论文: Quantum Transport Theory with the Nonequilibrium C…

We use the effective-mass approximation and the density-functional theory with the local-density approximation for modeling two-dimensional nano-structures connected phase-coherently to two infinite leads. Using the non-equilibrium Green's…

Inelastic effects in electron transport through nano-sized devices are addressed with a method based on nonequilibrium Green's functions (NEGF) and perturbation theory to infinite order in the electron-vibration coupling. We discuss the…

Models of nonequilibrium quantum transport underpin all modern electronic devices, from the largest scales to the smallest. Past simplifications such as coarse graining and bulk self-averaging served well to understand electronic materials.…

Based on density functional theory (DFT), we have developed algorithms and a program code to investigate the electron transport characteristics for a variety of nanometer scaled devices in the presence of an external bias voltage. We…

The transport of excitations governs fundamental properties of matter. Particularly rich physics emerges in the interplay between disorder and environmental noise, even in small systems such as photosynthetic biomolecules.…

Molecule-electrode interfaces in molecular electronic junctions are prone to chemical reactions, structural changes, and localized heating effects caused by electric current. These can be exploited for device functionality or may be…

Considering von Neumann expression for reduced density matrix as thermodynamic entropy of a system strongly coupled to baths, we use nonequilibrium Green's function (NEGF) techniques to derive bath and energy resolved expressions for…

We discuss our recent study of local quantum mechanical uncertainty relations in quantum many body systems. These lead to fundamental bounds for quantities such as the speed, acceleration, relaxation times, spatial gradients and the…

We present a measurement-cost efficient implementation of Strongly-Contracted $N$-Electron Valence Perturbation Theory (SC-NEVPT2) for use on near-term quantum devices. At the heart of our algorithm we exploit the properties of adaptive…

The quantum dynamics of correlated fermionic or bosonic many-body systems following external excitation can be successfully studied using nonequilibrium Green functions (NEGF) or reduced density matrix methods. Approximations are introduced…

The strong light-matter interaction in microcavities gives rise to intriguing phenomena, such as cavity-mediated transport that can potentially overcome the Anderson localization. Yet, an accurate theoretical treatment is challenging as the…

Results are presented for the quench dynamics of a clean and interacting electron system, where the quench involves varying the strength of the attractive interaction along arbitrary quench trajectories. The initial state before the quench…

Reliable processing of quantum information is a milestone to achieve for the deployment of quantum technologies. Uncontrolled, out-of-equilibrium sources of decoherence need to be characterized in detail for designing the control of quantum…

The objective of this paper is to describe a simple phenomenological approach for including incoherent dephasing processes in quantum transport models. The presented illustrative numerical results show this model provides the flexibility of…

Extended Huckel theory (EHT) along with NEGF (Non-equilibrium Green's function formalism) has been used for modeling coherent transport through molecules. Incorporating dephasing has been proposed to theoretically reproduce experimental…

A new statistical model for the combined effects of decoherence, energy redistribution and dissipation on electron transport in large quantum systems is introduced. The essential idea is to consider the electron phase information to be lost…

We analyze the propagation of quantum states in the presence of weak disorder. In particular, we investigate the reliable transmittance of quantum states, as potential carriers of quantum information, through disorder-perturbed waveguides.…

Coherent quantum phenomena can only emerge when decoherence is minimized, and mastery over decoherence is technologically crucial for designing and operating functional quantum devices. However, its microscopic mechanisms in…

We present novel methods implemented within the non-equilibrium Green function code (NEGF) transiesta based on density functional theory (DFT). Our flexible, next-generation DFT-NEGF code handles devices with one or multiple electrodes…

As the characteristic lengths of advanced electronic devices are approaching the atomic scale, ab initio simulation method, with fully consideration of quantum mechanical effects, becomes essential to study the quantum transport phenomenon…