Related papers: Automated quantum conductance calculations using m…
We have developed a linear scaling algorithm for calculating maximally-localized Wannier functions (MLWFs) using atomic orbital basis. An O(N) ground state calculation is carried out to get the density matrix (DM). Through a projection of…
Construction of maximally localized Wannier functions (MLWFs) has been implemented within the linear combination of pseudo-atomic orbital (LCPAO) method. Detailed analysis using MLWFs is applied to three closely related materials, single…
Maximally-localized Wannier functions (MLWFs) are widely employed as an essential tool for calculating the physical properties of materials due to their localized nature and computational efficiency. Projectability-disentangled Wannier…
When using Wannier functions to study the electronic structure of multi-parameter Hamiltonians $H^{(\boldsymbol k,\bf \lambda)}$ carrying a dependence on crystal momentum $\boldsymbol k$ and an additional periodic parameter $\bf\lambda$,…
We present a first-principles computational scheme for investigating the ballistic transport properties of one-dimensional nanostructures with non-collinear magnetic order. The electronic structure is obtained within density functional…
Wannier90 is an open-source computer program for calculating maximally-localised Wannier functions (MLWFs) from a set of Bloch states. It is interfaced to many widely used electronic-structure codes thanks to its independence from the basis…
We introduce a new type of Wannier functions (WFs) obtained by minimizing the conventional spread functional with a penalty term proportional to the variance of the spread distribution. This modified Wannierisation scheme is less prone to…
Unprecedented control over the manufacture of electronic devices on nanometer scale has allowed to perform highly controllable and fine-tuned experiments in the quantum regime where exotic effects can nowadays be measured. In quantum dot…
Ab initio determination of model Hamiltonian parameters for strongly correlated materials is a key issue in applying many-particle theoretical tools to real narrow-band materials. We propose a self-contained calculation scheme to construct,…
Maximally localized Wannier functions (MLWFs) based on Kohn-Sham band-structures provide a systematic way to construct realistic, materials specific tight-binding models for further theoretical analysis. Here, we construct MLWFs for the Mn…
We present a semi-automated method for obtaining an initial estimate of Wannier functions, designed to facilitate the construction of Wannier functions for describing low-energy effective models of solids, particularly those relevant to…
Recent experiments have probed quantum dots through transport measurements in the regime where they are described by a two lead Anderson model. In this paper we develop a new method to analytically compute for the first time the…
Using the newly developed VASP2WANNIER90 interface we have constructed maximally localized Wannier functions (MLWFs) for the e_g states of the prototypical Jahn-Teller magnetic perovskite LaMnO3 at different levels of approximation for the…
Quantum transport in disordered magnetic fields is investigated numerically in two-dimensional systems. In particular, the case where the mean and the fluctuation of disordered magnetic fields are of the same order is considered. It is…
Particle transport and localization phenomena in condensed-matter systems can be modeled using a tight-binding lattice Hamiltonian. The ideal experimental emulation of such a model utilizes simultaneous, high-fidelity control and readout of…
Simulation of materials is one of the most promising applications of quantum computers. On near-term hardware the crucial constraint on these simulations is circuit depth. Many quantum simulation algorithms rely on a layer of unitary…
We develop a method to extract the universal conductance of junctions of multiple quantum wires, a property of systems connected to reservoirs, from static ground-state computations in closed finite systems. The method is based on a key…
Real-time, time-dependent density functional theory (RT-TDDFT) has gained popularity as a first-principles approach to study a variety of excited-state phenomena such as optical excitations and electronic stopping. Within RT-TDDFT…
In this paper we present and discuss our results for the conductance and conductance fluctuations of narrow quantum wires with two types of disorder: boundary roughness (hard wall confining potential) and islands of strongly scattering…
A standard task in solid state physics and quantum chemistry is the computation of localized molecular orbitals known as Wannier functions. In this manuscript, we propose a new procedure for computing Wannier functions in one-dimensional…