Related papers: Automated quantum conductance calculations using m…
Electronic transport in nanodevices is commonly studied theoretically and numerically within the Landauer-B\"uttiker formalism: a device is characterized by its scattering properties to and from reservoirs connected by perfect semi-infinite…
An exact Quantum Kinetic Monte Carlo method is proposed to calculate electron transport for 1D Fermi Hubbard model. The method is directly formulated in real time and can be applied to extract time dependent dynamics of general interacting…
We propose an efficient and almost optimal scheme for measuring molecular Hamiltonians in quantum chemistry on quantum computers, which requires $2N^2$ distinct measurements in the leading order with $N$ being the number of molecular…
The thermal conductance by phonons of a quasi-one-dimensional solid with isotope or defect scattering is studied using the Landauer formalism for thermal transport. The conductance shows a crossover from localized to Ohmic behavior, just as…
We present an efficient {\it ab initio} approach for the study of magnetic transport properties based on the Boltzmann equation with the Wannier interpolation scheme. Within the relaxation time approximation, band-resolved electric…
Density-functional theory (DFT) has revolutionized computer simulations in chemistry and material science. A faithful implementation of the theory requires self-consistent calculations. However, this effort involves repeatedly diagonalizing…
A quantum eigensolver is designed under a multi-layer cluster mean-field (CMF) algorithm by partitioning a quantum system into spatially-separated clusters. For each cluster, a reduced Hamiltonian is obtained after a partial average over…
In these two related parts we present a set of methods, analytical and numerical, which can illuminate the behaviour of quantum system, especially in the complex systems. The key points demonstrating advantages of this approach are: (i)…
This article presents the first complete application of a quantum time-marching algorithm for simulating multidimensional linear transport phenomena with arbitrary boundaries, whereby the success probabilities are problem intrinsic. The…
We employ the Wigner function formalism to simulate partially coherent, dissipative electron transport in biased semiconductor superlattices. We introduce a model collision integral with terms that describe energy dissipation, momentum…
The Quantum Lattice Boltzmann Method (QLBM) has emerged as one of the most promising quantum computing approaches for the numerical simulation of problems in computational fluid dynamics (CFD). The dynamics is formulated in terms of…
Quantum Fourier transform (QFT) is a widely used building block for quantum algorithms, whose scalable implementation is challenging in experiments. Here, we propose a protocol of quadratic quantum Fourier transform (QQFT), considering cold…
The study explores perpendicular transport through macroscopically inhomogeneous three-dimensional disordered conductors using mesoscopic methods (real-space Green function technique in a two-probe measuring geometry). The nanoscale samples…
The Wigner-function formalism is a well known approach to model charge transport in semiconductor nanodevices. Primary goal of the present article is to point out and explain intrinsic limitations of the conventional quantum-device modeling…
We present a fully numerical framework for the optimization of molecule-specific quantum chemical basis functions within the quantics tensor train format using a finite-difference scheme. The optimization is driven by solving the…
We calculate the entire distribution of the conductance P(G) of a one-dimensional disordered system --quantum wire-- subject to a time-dependent field. Our calculations are based on Floquet theory and a scaling approach to localization.…
Localized Wannier functions provide an efficient and intuitive framework to compute electric polarization from first-principles. They can also be used to represent the electronic systems at fixed electric field and to determine dielectric…
We construct a simple translationally invariant, nearest-neighbor Hamiltonian on a chain of 10-dimensional qudits that makes it possible to realize universal quantum computing without any external control during the computational process.…
The Landauer formula for quantum conductance, based on the modern paradigm: "conduction is transmission", is generalized to samples of macroscopic size. Two regimes of electrical conduction, namely diffusive and ballistic ones, are studied.…
Schrieffer-Wolff transformation (SWT) has been extensively used in quantum many-body physics to calculate the low energy effective Hamiltonian. It provides a perturbative method to comprehend the renormalization effects of strong…