相关论文: Automated quantum conductance calculations using m…
In this work we exploit the integrability of the two-lead Anderson model to compute transport properties of a quantum dot, in and out of equilibrium. Our method combines the properties of integrable scattering together with a…
Over the last two decades, following the early developments on maximally localized Wannier functions, an ecosystem of electronic-structure simulation techniques and software packages leveraging the Wannier representation has flourished.…
We present a first-principles scheme that allows the orbital magnetization of a magnetic crystal to be evaluated accurately and efficiently even in the presence of complex Fermi surfaces. Starting from an initial electronic-structure…
A method is proposed for studying wave and particle transport in disordered waveguide systems of dimension higher than unity by means of exact one-dimensionalization of the dynamic equations in the mode representation. As a particular case,…
We present recent advances in Density Functional Theory (DFT) for applications to the field of quantum transport, with particular emphasis on transport through strongly correlated systems. We review the foundations of the popular…
The transport in a pure one-dimensional quantum wire is investigated for any range of interactions. First, the wire is connected to measuring leads. The transmission of an incident electron is found to be perfect, and the conductance is not…
The Wave Function Matching (WFM) technique has recently been developed for the calculation of electronic transport in quantum two-probe systems. In terms of efficiency it is comparable with the widely used Green's function approach. The WFM…
In this paper, we study the emergence of a Landauer transport regime from the quantum-mechanical dynamics of free electrons in a disordered tight-binding chain, which is coupled to finite leads with open boundaries. Both partitioned and…
An open question in designing superconducting quantum circuits is how best to reduce the full circuit Hamiltonian which describes their dynamics to an effective two-level qubit Hamiltonian which is appropriate for manipulation of quantum…
We present Fourier-space based methods to calculate the electronic structure of wurtzite quantum dot systems with continuous alloy profiles. We incorporate spatially varying elastic and dielectric constants in strain and piezoelectric…
We study electronic transport through a strongly interacting quantum dot by using the finite temperature extension of Wilson's numerical renormalization group (NRG) method. This allows the linear conductance to be calculated at all…
Quantum chemistry is one of the most promising near-term applications of quantum computers. Quantum algorithms such as variational quantum eigen solver (VQE) and variational quantum deflation (VQD) algorithms have been mainly applied for…
We introduce a scheme for constructing partly occupied, maximally localized Wannier functions (WFs) for both molecular and periodic systems. Compared to the traditional occupied WFs the partly occupied WFs posses improved symmetry and…
We consider a quantum particle in a one-dimensional disordered lattice with Anderson localization, in the presence of multi-frequency perturbations of the onsite energies. Using the Floquet representation, we transform the eigenvalue…
An exact theoretical framework based on Time Dependent Density Functional Theory (TDDFT) is proposed in order to deal with the time-dependent quantum transport in fully interacting systems. We use a \textit{partition-free} approach by Cini…
The electronic ground state of a periodic crystalline solid is usually described in terms of extended Bloch orbitals; localized Wannier functions can alternatively be used. These two representations are connected by families of unitary…
We present a method for obtaining well-localized Wannier-like functions (WFs) for energy bands that are attached to or mixed with other bands. The present scheme removes the limitation of the usual maximally-localized WFs method (N. Marzari…
Quantum algorithms for electronic-structure simulations are actively being developed, yet many hybrid quantum-classical approaches are bottlenecked by the measurement overhead associated with large molecular Hamiltonians. Here we introduce…
The electrical transport properties of atomic-scale conductors are reviewed, with an emphasis on the relations of this problem with studies on quantum size effects in metallic clusters. A brief introduction is given of the natural formalism…
Traditional methods in quantum chemistry rely on Hartree-Fock-based Slater-determinant (SD) representations, whose underlying zeroth-order picture assumes separability by particle. Here, we explore a radically different approach, based on…