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We have modeled transport properties of nanostructures using the Green's function method within the framework of the density-functional theory. The scheme is computationally demanding so that numerical methods have to be chosen carefully. A…
Numerical quantum transport calculations are commonly based on a tight-binding formulation. A wide class of quantum transport algorithms requires the tight-binding Hamiltonian to be in the form of a block-tridiagonal matrix. Here, we…
Modeling nanoscale devices quantum mechanically is a computationally challenging problem where new methods to solve the underlying equations are in a dire need. In this paper, we present an approach to calculate the charge density in…
Traditional numerical methods, such as the finite element method and finite volume method, adress partial differential equations (PDEs) by discretizing them into algebraic equations and solving these iteratively. However, this process is…
We suggest a simple method to engineer a tight-binding quantum network based on proper coupling to an auxiliary non-Hermitian cluster. In particular, it is shown that effective complex non-Hermitian hopping rates can be realized with only…
We present the Python Tree Tensor Network package (pyTTN) for the evaluation of dynamical properties of closed and open quantum systems that makes use of Tree Tensor Network (TTN), or equivalently the multi-layer multiconfiguration…
Complex molecules and mesoscopic structures are naturally described by general networks of elementary building blocks and tight-binding is one of the simplest quantum model suitable for studying the physical properties arising from the…
We study electronic quantum transport in graphene nanoribbon (GNR) networks on mesoscopic length scales. We focus on zigzag GNRs and investigate the conductance properties of statistical networks. To this end we use a…
We describe how we have used tight binding calculations as a quick, efficient tool to search for possible structures of Bi nanolines on Si(001). After identifying promising candidate structures, we have concentrated on these with \textit{ab…
Semi-Empirical Tight Binding (TB) is known to be a scalable and accurate atomistic representation for electron transport for realistically extended nano-scaled semiconductor devices that might contain millions of atoms. In this paper an…
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…
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…
This paper is the documentation for a numerical code for quantum transport called KNIT. The KNIT library implements a generalization of the well known recursive Green function technique for a large class of multi-terminal mesoscopic systems…
The calculations of electronic transport coefficients and optical properties require a very dense interpolation of the electronic band structure in reciprocal space that is computationally expensive and may have issues with band crossing…
Nanofluidic systems exploit nanometre-scale confinement in channels and pores to regulate ionic transport, enabling functionalities such as osmotic energy harvesting and neuromorphic ionic memory. Studying such confined transport requires…
We describe a semi-empirical atomic basis Extended H\"uckel Theoretical (EHT) technique that can be used to calculate bulk bandstructure, surface density of states, electronic transmission and interfacial chemistry of various materials…
We present an efficient numerical approach for treating ballistic quantum transport across devices described by tight binding (TB) Hamiltonians designated to systems with localized potential defects. The method is based on the wave function…
On the basis of the tight-binding formalism and Green function technique we obtain all the Green functions matrix elements for a biased chain with a linear variation of the electron on-site energy. Their dependence on the system parameters…
Bodge is a free and open-source Python package for constructing large-scale real-space tight-binding models for calculations in condensed matter physics. "Large-scale" means that it should remain performant even for lattices with millions…
A simple model based on the divide and conquer rule and tight-binding (TB) approximation is employed for studying the role of finite size effect on the electronic properties of elongated graphene nanoribbon (GNR) heterojunctions. In our…