Related papers: Implementing the Keldysh formalism into the ab ini…
We discuss the key steps that have to be followed to calculate coherent quantum transport in molecular and atomic-scale systems, making emphasis on the ab-initio Gaussian Embedded Cluster Method recently developed by the authors. We present…
We present a first-principles numerical implementation of Landauer formalism for electrical transport in nanostructures characterized down to the atomic level. The novelty and interest of our method lies essentially on two facts. First of…
This review is devoted to the different techniques that have been developed to compute the phase-coherent transport properties of quantum nanoelectronic systems connected to electrodes. Beside a review of the different algorithms proposed…
We describe microscopic theory for the quantum transport through finite interacting systems connected to noninteracting leads. It can be applied to small systems such as quantum dots, quantum wires, atomic chain, molecule, and so forth. The…
We present a mathematical and computational framework to couple the Keldysh non equilibrium quantum transport formalism with a nanoscale lattice Boltzmann method for the computational design of quantum-engineered nanofluidic devices.
For quantum transport through mesoscopic system, a quantum master equation approach is developed in terms of compact expressions for the transport current and the reduced density matrix of the system. The present work is an extension of…
Building on the many existing algorithms for calculating the DC transport properties of quantum tight-binding models, we develop a systematic approach that expresses finite frequency observables in terms of the stationary Green's function…
Quantum embedding is an appealing route to fragment a large interacting quantum system into several smaller auxiliary `cluster' problems to exploit the locality of the correlated physics. In this work we critically review approaches to…
An ab initio quantum-classical mixed scheme for the time evolution of electrode-device-electrode systems is introduced to study nuclear dynamics in quantum transport. Two model systems are discussed to illustrate the method. Our results…
By viewing the non-equilibrium transport setup as a quantum open system, we propose a reduced-density-matrix based quantum transport formalism. At the level of self-consistent Born approximation, it can precisely account for the correlation…
We compute the current and the noise power matrix in a quantum dot connected to two metallic reservoirs by using the Keldysh field theory approach, a non-equilibrium quantum field theory language in the functional integral formalism. We…
Analog quantum computation offers a route to machine learning using controllable physical dynamics as a computational resource. However, many existing approaches rely on task-specific protocols or observables that are difficult to access…
We present a quaternion inspired formalism specifically developed to evaluate the intensity of the electrical current that traverses a single molecule connected to two semi-infinite electrodes as the applied external bias is varied. The…
We introduce Qlustering, a quantum-inspired algorithm for unsupervised learning that leverages network-based quantum transport to perform data clustering. In contrast to traditional distance-based methods, Qlustering treats the steady-state…
Gate-level quantum circuits are often derived manually from higher level algorithms. While this suffices for small implementations and demonstrations, ultimately automatic circuit design will be required to realise complex algorithms using…
We develop a general theory of non-equilibrium states based on the Keldysh formalism, in particular, for charged-particle systems under static uniform electromagnetic fields. The Dyson equation for the uniform stationary state is rewritten…
A general approach based on gauge invariance requirements has been developed for automatic construction of quantum kinetic equation in electron systems, far for equilibrium. Proposed theoretical scheme has high generality and automatism and…
We present a method, based on the Keldysh formalism, for deriving stochastic master equations that describe the non-Markovian dynamics of a quantum system coupled to a Gaussian environment. This approach yields a compact expression for the…
Accurate modeling of decoherence errors in quantum processors is crucial for analyzing and improving gate fidelities. To increase the accuracy beyond that of the Lindblad dynamical map, several generalizations have been proposed, and the…
Transport phenomena play a key role in a variety of application domains, and efficient simulation of these dynamics remains an outstanding challenge. While quantum computers offer potential for significant speedups, existing algorithms…