Related papers: An Approximate Framework for Quantum Transport Cal…
The theoretical description of strongly correlated quantum systems out of equilibrium presents several challenges and a number of open questions persist. In this paper we focus on nonlinear electronic transport through an interacting…
We present a formalism that explicitly unifies the commonly used Nakajima-Zwanzig approach for reduced density matrix dynamics with the more versatile Mori theory in the context of nonequilibrium dynamics. Employing a Dyson-type expansion…
A collision-based hybrid algorithm for the discrete ordinates approximation of the neutron transport equation is extended to the multigroup setting. The algorithm uses discrete energy and angle grids at two different resolutions and…
The quantum conductance properties of pyrene molecule and its silicone-doped variant between semi-infinite aluminum nano-chains have been investigated by using the density functional theory (DFT) combined with the non-equilibrium Green…
With this work we investigate the stationary nonequilibrium density matrix of current carrying nonequilibrium steady states of in-between quantum systems that are connected to reservoirs. We describe the analytical procedure to obtain the…
A recently proposed analytical solution for the equations of motion of the one-body Green function of the double quantum dot is extended to the out-of-equilibrium situation. By solving a linear system for the density correlators, not only…
The non-equilibrium quantum field dynamics is usually described in the closed-time-path formalism. The initial state correlations are introduced into the generating functional by non-local source terms. We propose a functional approach to…
A new order-N method for calculating the electronic structure of general (non-tight-binding) potentials is presented. The method uses a combination of the ``purification''-based approaches used by Li, Nunes and Vanderbilt, and Daw, and a…
Quantum transport simulations are essential for understanding and designing nanoelectronic devices, yet the long-standing trade-off between accuracy and computational efficiency has limited their practical applications. We present…
In this work a practical scheme is developed for the first-principles study of time-dependent quantum transport. The basic idea is to combine the transport master-equation with the well-known time-dependent density functional theory. The…
In a recent work, we proposed a graph-based manifold learning scheme for the nonlinear Galerkin-reduction of quasi-static solid mechanical problems [1]. The resulting nonlinear approximation spaces can closely and flexibly represent…
We have presented a consistent electronic transport framework for the two-dimensional extended Holstein's organic molecular-crystal based upon complete quantum-mechanical treatment through the non-equilibrium Green's function (NEGF)…
We study steady state transport through a double quantum dot array using the equation-of-motion approach to the nonequilibrium Green functions formalism. This popular technique relies on uncontrolled approximations to obtain a closure for a…
The $L^1$ optimal transport density $\mu^*$ is the unique $L^\infty$ solution of the Monge-Kantorovich equations. It has been recently characterized also as the unique minimizer of the $L^1$ -transport energy functional E. In the present…
We propose a unified derivative-free proximal Newton-type algorithm framework for solving composite optimization problems formulated as the sum of a black-box function and a known regularization term. We establish the iteration and oracle…
Conventional transport theory is not really applicable to non-equilibrium systems which exhibit strong quantum effects. We present two different approaches to overcome this problem. Firstly we point out how transport equations may be…
We formulate a global-position colored-permutation encoding for the capacitated vehicle routing problem. Each of the $K$ vehicles selects a disjoint partial permutation, and the sum of these $K$ color layers forms a full $n\times n$…
Here we study the polaronic transport through molecules weakly connected to metallic electrodes in the nonlinear response regime. Molecule itself is treated as a quantum dot with discrete energy levels, its connection to the electrodes is…
We derive a method to efficiently compute the Green function of on arbitrary Hamiltonians defined on semi-infinite and periodic quasi-one-dimensional lattices. Computing the Green function is the backbone of quantum transport, electronic…
A simple and efficient approximation scheme to study electronic transport characteristics of strongly correlated nano devices, molecular junctions or heterostructures out of equilibrium is provided by steady-state cluster perturbation…