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The performance potential for simulating quantum electron transport on graphical processing units (GPUs) is studied. Using graphene ribbons of realistic sizes as an example it is shown that GPUs provide significant speed-ups in comparison…
Green's function theory has emerged as a powerful many-body approach not only in condensed matter physics but also in quantum chemistry in recent years. We have developed a new all-electron implementation of the BSE@GW formalism using…
We show that using the properties of the photon Green's function one can successfully describe the propagation of arbitrary nonclassical optical radiation through structured materials. In contrast to the similar input-output approach, our…
Ab initio techniques for studying the optical and vibrational properties of materials are well-established, but only a few recent studies have focused on the interaction between excitons and atomic vibrations. In this paper, we revisit the…
We study the generalization of the QMUPL model which accounts both for memory and dissipative effects. This is the first model where both features are combined. After having derived the non-local Action describing the system, we solve the…
This paper concerns the numerical simulation of time domain inverse acoustic scattering problems with a point-like scatterer, multiple point-like scatterers or normal size scatterers. Based on the Green's function and the application of the…
Gauge invariance is a fundamental principle that must be preserved in quantum transport. However, when a complex potential is incorporated into the Hamiltonian, we find that the current described by the well-established…
We present an atomistic three-dimensional simulation of graphene nanoribbon field effect transistors (GNR-FETs), based on the self-consistent solution of the 3D Poisson and Schroedinger equation with open boundary conditions within the…
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…
Two-dimensional (2D) materials exhibit a wide range of electronic properties that make them promising candidates for next-generation nanoelectronic devices. Accurate prediction of their quantum transport behavior is therefore of both…
During the past three decades, the advantageous concept of the Green's function has been extended from linear systems to nonlinear ones. At that, there exist a rigorous and an approximate extensions. The rigorous extension introduces the…
Determining the properties of molecules and materials is one of the premier applications of quantum computing. A major question in the field is: how might we use imperfect near-term quantum computers to solve problems of practical value? We…
We discuss an integral equation approach that enables fast computation of the response of nonlinear multi-degree-of-freedom mechanical systems under periodic and quasi-periodic external excitation. The kernel of this integral equation is a…
We propose a fast and versatile algorithm to calculate local and transport properties such as conductance, shot noise, local density of state or local currents in mesoscopic quantum systems. Within the non equilibrium Green function…
The steady-state electronic transport across periodically driven systems can be efficiently addressed using Landauer-B\"{u}ttiker formalism. The time-dependent nonequilibrium Green's function theory then may be adapted for developing direct…
Response functions are a key quantity to describe the near-equilibrium dynamics of strongly-interacting many-body systems. Recent techniques that attempt to overcome the challenges of calculating these \emph{ab initio} have employed…
A practical algorithm for many-electron systems based on the path-integral renormalization group (PIRG) method is proposed in the real-space finite-difference (RSFD) approach. The PIRG method, developed for investigating strongly correlated…
Sub-wavelength arrays of quantum emitters offer an efficient free-space approach to coherent light-matter interfacing, using ultracold atoms or two-dimensional solid-state quantum materials. The combination of collectively suppressed…
A method based on separated integration to estimate anharmonic corrections to energy and vibration of molecules in a second-order diagrammatic vibrational many-body Green's function formalism has already been presented. A severe bottleneck…
We present a data-driven approach to mathematically model physical systems whose governing partial differential equations are unknown, by learning their associated Green's function. The subject systems are observed by collecting…