Related papers: Automated quantum conductance calculations using m…
We illustrate how classical chaotic dynamics influences the quantum properties at mesoscopic scales. As a model case we study semiclassically coherent transport through ballistic mesoscopic systems within the Landauer formalism beyond the…
Maximally localized Wannier functions are widely used in electronic structure theory for analyses of bonding, electric polarization, orbital magnetization, and for interpolation. The state of the art method for their construction is based…
Accurate prediction of fundamental band gaps of crystalline solid state systems entirely within density functional theory is a long standing challenge. Here, we present a simple and inexpensive method that achieves this by means of…
Thanks to the nearsightedness principle, the low-energy electronic structure of solids can be represented by localized states such as the Wannier functions. Wannier functions are actively being applied to a wide range of phenomena in…
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…
We study the transport properties of interacting electrons in a disordered quantum wire within the framework of the Luttinger liquid model. We demonstrate that the notion of weak localization is applicable to the strongly correlated…
Localized Wannier functions provide an efficient and intuitive means by which to compute dielectric properties from first principles. They are most commonly constructed in a post-processing step, following total-energy minimization.…
Landauer's formula relates the conductance of a quantum wire or interface to transmission probabilities. Total transmission probabilities are frequently calculated using Green function techniques and an expression first derived by Caroli.…
The finite-size Tomonaga-Luttinger Hamiltonian with an arbitrary potential is mapped onto a non-interacting Fermi gas with renormalized potential. This is done by means of flow equations for Hamiltonians and is valid for small…
The problem of construction of the Wannier functions (WFs) in a restricted Hilbert space of eigenstates of the one-electron Hamiltonian $\hat{H}$ (forming the so-called low-energy part of the spectrum) can be formulated in several different…
We develop a computational workflow for high-throughput Wannierization of density functional theory (DFT) based electronic band structure calculations. We apply this workflow to 1771 materials, and we create a database with the resulting…
An approach is developed for the determination of the current flowing through a nanosize silicon-on-insulator (SOI) metal-oxide-semiconductor field-effect transistors (MOSFET). The quantum mechanical features of the electron transport are…
We present a joint implementation of dynamical-mean-field theory (DMFT) with the pseudopotential plane-wave approach, via Wannier functions, for the determination of the electronic properties of strongly correlated materials. The scheme…
Over the last decade, researchers have been working to improve a crucial aspect of quantum computing to predict Hamiltonian energy of solids. Quantum algorithms such as Variational Quantum Eigensolver (VQE) and Variational Quantum Deflation…
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…
Using diagrammatic methods, we show how the Ward identity can be used to constrain the ladder kernel in transport coefficient calculations. More specifically, we use the Ward identity to determine the necessary diagrams that must be…
An efficient computational methodology is used to explore charge transport properties in chemically-modified (and randomly disordered) graphene-based materials. The Hamiltonians of various complex forms of graphene are constructed using…
We propose that the recently realized T-shaped semiconductor quantum wires (T-wires) could be exploited as three-terminal quantum interference devices. T-wires are formed by intersecting two quantum wells (QWs). By use of a scattering…
Environmental noise and disorder play critical roles in quantum particle and wave transport in complex media, including solid-state and biological systems. Recent work has predicted that coupling between noisy environments and disordered…
We present an automatized approach towards maximally localized Wannier functions (MLWFs) applicable to both occupied and unoccupied states. We overcome limitations of the standard optimized projection function (OPF) method and its…