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Quantum transport of strongly correlated fermions is of central interest in condensed matter physics. Here, we present first-principle nonequilibrium Green functions results using $T$-matrix selfenergies for finite Hubbard clusters of…
We present a real-space method for first-principles nano-scale electronic transport calculations. We use the non-equilibrium Green's function method with density functional theory and implement absorbing boundary conditions (ABCs, also…
The interaction with time-dependent external fields, especially the interplay between time-dependent driving and quantum correlations, changes the familiar picture of electron transport through nanoscale systems. Although the exact solution…
We perform a perturbative analysis for the nonequilibrium Green functions of the spinless Falicov-Kimball model in the presence of an arbitrary external time-dependent but spatially uniform electric field. The conduction electron…
In this article we use linear algebra to improve the computational time for the obtaining of Green's functions of linear differential equations with reflection (DER). This is achieved by decomposing both the `reduced' equation (the ODE…
In non-equilibrium Green's function calculations the use of the Generalized Kadanoff-Baym Ansatz (GKBA) allows for a simple approximate reconstruction of the two-time Green's function from its time-diagonal value. With this a drastic…
The Green's function method has applications in several fields in Physics, from classical differential equations to quantum many-body problems. In the quantum context, Green's functions are correlation functions, from which it is possible…
The Non-equilibrium Green's function (NEGF) formalism is a particularly powerful method to simulate the quantum transport properties of nanoscale devices such as transistors, photo-diodes, or memory cells, in the ballistic limit of…
Non-equilibrium Green's function theory for non-adiabatic effects in quantum transport [Kershaw and Kosov, J.Chem. Phys. 2017, 147, 224109 and J. Chem. Phys. 2018, 149, 044121] is extended to the case of interacting electrons. We consider a…
A linear algebraic method named the shifted conjugate-orthogonal-conjugate-gradient method is introduced for large-scale electronic structure calculation. The method gives an iterative solver algorithm of the Green's function and the…
The real-time contour formalism for Green's functions provides time-dependent information of quantum many-body systems. In practice, the long-time simulation of systems with a wide range of energy scales is challenging due to both the…
We apply tensor hypercontraction (THC) to reduce the computational scaling of expensive fully self-consistent Green's function methods. We present an efficient MPI-parallel algorithm and its implementation for evaluating the correlated…
Beyond the second-order Born approximation, we develop an improved master equation approach to quantum transport by virtue of a self-consistent Born approximation. The basic idea is replacing the free Green's function in the tunneling…
Simulations of interacting electrons and bosons out of equilibrium, starting from first principles and aiming at realistic multiscale scenarios, is a grand theoretical challenge. Here, using the formalism of nonequilibrium Green's functions…
The extraordinary quantum properties of nonequilibrium systems governed by dissipative dynamics have become a focal point in contemporary scientific inquiry. The Nonequilibrium Green's Functions (NEGF) theory provides a versatile method for…
The ultrafast hole dynamics triggered by the photoexcitation of molecular targets is a highly correlated process even for those systems, like organic molecules, having a weakly correlated ground state. We here provide a unifying framework…
Nonequilibrium Green's functions represent underutilized means of studying the time evolution of quantum many-body systems. In view of a rising computer power, an effort is underway to apply the Green's functions formalism to the dynamics…
We present a numerical integration scheme for evaluating the convolution of a Green's function with a screened Coulomb potential on the real axis in the GW approximation of the self energy. Our scheme takes the zero broadening limit in…
We demonstrate an efficient nonequilibrium Green's function transport calculation procedure based on the real-space finite-difference method. The direct inversion of matrices for obtaining the self-energy terms of electrodes is…
The second-order Green's function method (GF2) was shown recently to be an accurate self-consistent approach for electronic structure of correlated systems since the self-energy accounts for both the weak and some of the strong correlation.…