Related papers: Efficient grid-based method in nonequilibrium Gree…
Closed expression for the Green's function of the stationary two-dimensional Schrodinger equation for an electron in group-VI dichalcogenides in the presence of a magnetic field is obtained in terms of the Whittaker functions. The resulting…
We present a quantum-classical hybrid implementation of the Liouvillian recursion method to compute many-body Green's functions using a quantum computer. From an approximate ground state preparation circuit, this algorithm produces the…
Computationally inexpensive approximations describing electron-phonon scattering in molecular-scale conductors are derived from the non-equilibrium Green's function method. The accuracy is demonstrated with a first principles calculation on…
Models of interacting many-body quantum systems that may realize new exotic phases of matter, notably quantum spin liquids, are challenging to study using even state-of-the-art classical methods such as tensor network simulations. Quantum…
We describe some exact high-energy properties of a single Anderson impurity connected to two noninteracting leads in a nonequilibrium steady state. In the limit of high bias voltages, and also in the high-temperature limit at thermal…
We propose a new method for simulating electron dynamics in open quantum systems out of equilibrium, using a finite atomistic model. The proposed method is motivated by the intuitive and practical nature of the driven Liouville von-Neumann…
In this work, we propose an efficient computational scheme for first-principle quantum transport simulations to evaluate the open-boundary conditions. Its partitioning differentiates from conventional methods in that the contact self-energy…
Hybrid spectral-spatial representations are introduced to rapidly calculate periodic scalar and dyadic Green's functions of the Helmholtz equation for 2D and 3D configurations with a 1D (linear) periodicity. The presented schemes work…
We present an efficient implemention of a non-equilibrium Green function (NEGF) method for self-consistent calculations of electron transport and forces in nanostructured materials. The electronic structure is described at the level of…
We introduce a generic method for computing groundstates that is applicable to a wide range of spatially anisotropic 2D many-body quantum systems. By representing the 2D system using a low-energy 1D basis set, we obtain an effective 1D…
We have developed a Green's function formalism based on the use of an overcomplete semicoherent basis of vortex states, specially devoted to the study of the Hamiltonian quantum dynamics of electrons at high magnetic fields and in an…
Average atom models are widely used to make equation of state tables and for calculating other properties of materials over a wide range of conditions, from zero temperature isolated atom to fully ionized free electron gases. The numerical…
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 have developed a time propagation scheme for the Kadanoff-Baym equations for general inhomogeneous systems. These equations describe the time evolution of the nonequilibrium Green function for interacting many-body systems in the…
This review deals with the nonequilibrium Green's function (NEGF) method applied to the problems of energy transport due to atomic vibrations (phonons), primarily for small junction systems. We present a pedagogical introduction to the…
We deduce the dynamic frequency-domain-lattice Green's function of a linear chain with properties (masses and next-neighbor spring constants) of exponential spatial dependence. We analyze the system as discrete chain as well as the…
We present an efficient and accurate grid method for solving the time-dependent Schr\"{o}dinger equation of atomic systems interacting with intense laser pulses. As usual, the angular part of the wave function is expanded in terms of…
Theoretical approaches to the photoionization of few-electron atoms are discussed. These include nonequilibrium Greens functions and wave function based approaches. In particular, the Multiconfiguration Time-Dependent Hartree-Fock method is…
Using the Wilson formulation of lattice gauge theories, a gauge invariant grid discretization of a one-particle Hamiltonian in the presence of an external electromagnetic field is proposed. This Hamiltonian is compared both with that…
This chapter concerns with the recent development of a new DFT methodology for accurate, reliable prediction of many-electron systems. Background, need for such a scheme, major difficulties encountered, as well as their potential remedies…