Related papers: Benchmarking Nonequilibrium Green's Functions agai…
Designing nanoscale electronic devices such as the currently manufactured nanoribbon field-effect transistors (NRFETs) requires advanced modeling tools capturing all relevant quantum mechanical effects. State-of-the-art approaches combine…
The computational investigation of photochemical processes often entails the calculation of excited state geometries, energies, and energy gradients. The nuclear-electronic orbital (NEO) approach treats specified nuclei, typically protons,…
Linear density response functions are calculated for symmetric nuclear matter of normal density by time-evolving two-time Green's functions in real time. Of particular interest is the effect of correlations. The system is therefore…
We have developed a method based on the embedded Kadanoff-Baym equations to study the time evolution of open and inhomogeneous systems. The equation of motion for the Green's function on the Keldysh contour is solved using different…
We analyze the methodology and the performance of subsystem density functional theory (DFT) with meta-generalized gradient approximation (meta-GGA) exchange-correlation functionals for non-bonded systems. Meta-GGA functionals depend on the…
Computational difficulties aside, nonequilibrium Green's functions appear ideally suited for investigating the dynamics of central nuclear reactions. Many particles actively participate in those reactions. At the two energy extremes for the…
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…
We present an overview of electronic device modeling using non-equilibrium Green function techniques. The basic approach developed in the early 1970s has become increasingly popular during the last 10 years. The rise in popularity was…
Experiments creating extreme states of matter almost invariably create non-equilibrium states. These are very interesting in their own right but need to be understood even if the ultimate goal is to probe high-pressure or high-temperature…
We apply the Nonequilibrium Green's Function (NEGF) formalism to the problem of a multi-terminal nanojunction subject to an arbitrary time-dependent bias. In particular, we show that taking a generic one-particle system Hamiltonian within…
We describe the numerical modeling of current flow in graphene heterojunctions, within the Keldysh Landauer Non-equilibrium Green's function (NEGF) formalism. By implementing a $k$-space approach along the transverse modes, coupled with…
In this contribution, we extend our framework for analyzing and visualizing correlated many-electron dynamics to non-variational, highly scalable electronic structure method. Specifically, an explicitly time-dependent electronic wave packet…
Nonequilibrium dynamical mean-field theory (DMFT) is developed for the case of the charge-density-wave ordered phase. We consider the spinless Falicov-Kimball model which can be solved exactly. This strongly correlated system is then placed…
We introduce a combined density functional theory (DFT) and non-equilibrium Green's function (NEGF) framework to compute the capacitance of nanocapacitors and directly extract the dielectric response of a sub-nanometer dielectric under…
We numerically study the three-dimensional generalization of the kinetically constrained East model, the North-or-East-or-Front (NEF) model. We characterize the equilibrium behaviour of the NEF model in detail, measuring the temperature…
We review the description and modeling of transport phenomena among the electron systems coupled via scalar or vector photons. It consists of three parts. The first part is about scalar photons, i.e., Coulomb interactions. The second part…
The presence of pairing correlations within the time-dependent density functional theory (TDDFT) extension to superfluid systems, is tantamount to the presence of a quantum collision integral in the evolution equations, which leads to an…
We study a stochastic many-body system maintained in an non-equilibrium steady state. Probability distribution functional of the time-integrated current and density is shown to attain a large-deviation form in the long-time asymptotics. The…
For a rigorous quantum simulation of nonadiabatic dynamics of electrons and nuclei, knowledge of not only first-order but also second-order nonadiabatic couplings (NAC), is required. Here we propose a method to efficiently calculate…
The feasibility of a perturbation expansion for Green's functions of the t-J model directly in terms of X-operators is demonstrated using the Baym- Kadanoff functional method. As an application we derive explicit expressions for the kernel…