Related papers: Winterface: An Interface from Wannier90 to Quantum…
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…
A robust, user-friendly, and automated method to determine quantum conductance in disordered quasi-one-dimensional systems is presented. The scheme relies upon an initial density- functional theory calculation in a specific geometry after…
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…
The non-equilibrium Green's function method combined with density functional theory (NEGF-DFT) provides a rigorous framework for simulating nanoscale electronic transport, but its computational cost scales steeply with system size. Recent…
Two-dimensional (2D) materials exhibit a wide range of electronic properties that make them promising candidates for next-generation nanoelectronic devices. Accurate prediction of their quantum transport behavior is therefore of both…
We aim to provide engineers with an introduction to the non-equilibrium Green's function (NEGF) approach, which provides a powerful conceptual tool and a practical analysis method to treat small electronic devices quantum mechanically and…
The generation of input files for density functional theory (DFT) programs must often be manually done by researchers. If one wishes to produce a maximally localized wannier functions (MLWFs) the calculation consists of several separate…
Designing nanoscale electronic devices such as the currently manufactured nanoribbon field-effect transistors (NRFETs) requires advanced modeling tools capturing all relevant quantum mechanical effects. State-of-the-art approaches combine…
We present a scheme for calculating coherent electron transport in atomic-scale contacts. The method combines a formally exact Green's function formalism with a mean-field description of the electronic structure based on the Kohn-Sham…
Materials engineering using atomistic modeling is an essential tool for the development of qubits and quantum sensors. Traditional density-functional theory (DFT) does however not adequately capture the complete physics involved, including…
While the Landauer viewpoint constitutes a modern basis to understand nanoscale electronic transport and to realize first-principles implementations of the non-equilibrium Green's function (NEGF) formalism, seeking an alternative picture…
We present the implementation of spinor quantum transport within the non-equilibrium Green's function (NEGF) code TranSIESTA based on Density Functional Theory (DFT). First-principles methods play an essential role in molecular and material…
We present a comprehensive first-principles study of the ballistic transport properties of low dimensional nanostructures such as linear chains of atoms (Al, C) and carbon nanotubes in presence of defects. A novel approach is introduced…
We present an ab initio inelastic quantum transport approach based on maximally localized Wannier functions. Electronic-structure properties are calculated with density-functional theory in a planewave basis, and electron-vibration coupling…
The non-equilibrium Green's function (NEGF) approach offers a practical framework for simulating various phenomena in mesoscopic systems. As the dimension of electronic devices shrinks to just a few nanometers, the need for new…
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) formalism. Within this formalism, one can treat, on the same…
The coherent quantum effect becomes increasingly important in the heat dissipation bottleneck of semiconductor nanoelectronics with the characteristic size shrinking down to few nano-meters scale nowadays. However, the quantum mechanical…
Maximally-localized Wannier functions (MLWFs) are a powerful and broadly used tool to characterize the electronic structure of materials, from chemical bonding to dielectric response to topological properties. Most generally, one can…
Quantum transport simulations are essential for understanding and designing nanoelectronic devices, yet the long-standing trade-off between accuracy and computational efficiency has limited their practical applications. We present…
The continued miniaturization of semiconductor devices, represented by Moore's law, has reached the atomic scale limit, requiring nanoscale quantum mechanical effects to be included in device simulations without empirical parameters. For…