Related papers: A real-space method for highly parallelizable elec…
We formulate a semiclassical theory for electron transport in open quantum systems with electron-phonon interactions adequate for situations when the system's phonon dynamics is comparable with the electron transport timescale. Starting…
A quantum transport model incorporating spin scattering processes is presented using the non-equilibrium Green's function (NEGF) formalism within the self-consistent Born approximation. This model offers a unified approach by capturing the…
A generalized Landauer formula, derived with the methods due to Keldysh, and Baym and Kadanoff, is gaining widespread use in the modeling of transport in a large number of different mesoscopic systems. We review some of the recent…
We present a plane wave/pseudopotential implementation of the method to calculate electron transport properties of nanostructures. The conductance is calculated via the Landauer formula within formalism of Green's functions. Nonorthogonal…
We introduce a stochastic framework based on complex absorbing potentials (CAPs) to investigate exciton transport in large molecular aggregates. Within this approach, CAPs act as non-Hermitian reservoirs and sinks that enable effective…
A first principle theory of charge transport in spatially inhomogeneous quantum systems composed of any finite number of particles and subject to weak electro-magnetic fields is developed. Simple analytical expressions for the linear…
We present consistent results for molecular conduction using two central-complementary approaches: the non-equilibrium Green's function technique and the quantum master equation method. Our model describes electronic conduction in a…
We present a detailed treatment of the nonequilibrium Green's function method for thermal transport due to atomic vibrations in nanostructures. Some of the key equations, such as self-energy and conductance with nonlinear effect, are…
In the nonequilibrium Green's function approach, the approximation of the correlation self-energy at the second-Born level is of particular interest, since it allows for a maximal speed-up in computational scaling when used together with…
We present a nonequilibrium strong-coupling approach to inhomogeneous systems of ultracold atoms in optical lattices. We demonstrate its application to the Mott-insulating phase of a two-dimensional Fermi-Hubbard model in the presence of a…
We formulate the theory of electron transport through coupled-quantum dots by extending the auxiliary operator representation. By using the generating functional technique, we derive the exact expressions for currents, dot-occupation…
We show how to evaluate mobility profiles, characterizing the transport of confined fluids under a perturbation, from equilibrium molecular simulations. The correlation functions derived with the Green-Kubo formalism are difficult to sample…
We present an approach to calculate ballistic phonon transport that combines the atomistic Green's function (AGF) method with ab initio results. For the inter atomic potential we use the harmonic approach. The equilibrium positions of the…
We describe a first-principles method for calculating electronic structure, vibrational modes and frequencies, electron-phonon couplings, and inelastic electron transport properties of an atomic-scale device bridging two metallic contacts…
We have developed a numerical approach to compute real-time path integral expressions for quantum transport problems out of equilibrium. The scheme is based on a deterministic iterative summation of the path integral (ISPI) for the…
We report the implementation of the real-time equation-of-motion coupled-cluster (RT-EOM-CC) cumulant Green's function method [J. Chem. Phys. 152, 174113 (2020)] within the Tensor Algebra for Many-body Methods (TAMM) infrastructure. TAMM is…
We present a fast and stable numerical technique to obtain the self-energy terms of electrodes for first-principles electron-transport calculations. Although first-principles calculations based on the real-space finite-difference method are…
We extend the highly-parallelizable open-source electronic transport code TRANSEC to perform real-space atomic-scale electronic transport calculations with periodic boundary conditions in the lateral dimensions. We demonstrate the use of…
We study the nonlinear elastic quantum electronic transport properties of nanoscopic devices using the Nonequilibrium Green's function (NEGF) method. The Green's function method allows us to expand the $I-V$ characteristics of a given…
Elucidating transport mechanisms and predicting transport coefficients is crucial for advancing material innovation, design, and application. Yet, state-of-the-art calculations are restricted to exact simulations of small lattices with…