Related papers: Distributed NEGF Algorithms for the Simulation of …
Quantum neural networks are expected to be a promising application in near-term quantum computing, but face challenges such as vanishing gradients during optimization and limited expressibility by a limited number of qubits and shallow…
In a Spiking Neural Networks (SNN), spike emissions are sparsely and irregularly distributed both in time and in the network architecture. Since a current feature of SNNs is a low average activity, efficient implementations of SNNs are…
To explore whether the density-functional theory non-equilibrium Green's function formalism (DFT-NEGF) provides a rigorous framework for quantum transport, we carried out time-dependent density functional theory (TDDFT) calculations of the…
Modeling nanoscale devices quantum mechanically is a computationally challenging problem where new methods to solve the underlying equations are in a dire need. In this paper, we present an approach to calculate the charge density in…
A spin metal-oxide-semiconductor field-effect-transistor (spin MOSFET), which combines a Schottky-barrier MOSFET with ferromagnetic source and drain contacts, is a promising device for spintronic logic. Previous simulation studies predict…
One of the most important and commonly used operations in many linear algebra functions is matrix-matrix multiplication (GEMM), which is also a key component in obtaining high performance of many scientific codes. It is a computationally…
The Non-Equilibrium Green Function (NEGF) method was established in the 1960's through the classic work of Schwinger, Kadanoff, Baym, Keldysh and others using many-body perturbation theory (MBPT) and the diagrammatic theory for…
This article presents an overview on recent progress in the theory of nonequilibrium Green functions (NEGF). NEGF, presently, are the only \textit{ab-initio} quantum approach that is able to study the dynamics of correlations for long times…
This contribution presents a novel Windowed Green Function (WGF) method for the solution of problems of wave propagation, scattering and radiation for structures which include open (dielectric) waveguides, waveguide junctions, as well as…
The inference of Neural Networks is usually restricted by the resources (e.g., computing power, memory, bandwidth) on edge devices. In addition to improving the hardware design and deploying efficient models, it is possible to aggregate the…
Inelastic effects in electron transport through nano-sized devices are addressed with a method based on nonequilibrium Green's functions (NEGF) and perturbation theory to infinite order in the electron-vibration coupling. We discuss the…
The time evolution in quantum many-body systems after external excitations is attracting high interest in many fields. The theoretical modeling of these processes is challenging, and the only rigorous quantum-dynamics approach that can…
Quantum computers hold promise to enable efficient simulations of the properties of molecules and materials; however, at present they only permit ab initio calculations of a few atoms, due to a limited number of qubits. In order to harness…
In this study, we introduce a novel approach to coupled-cluster Green's function (CCGF) embedding by seamlessly integrating conventional CCGF theory with the state-of-the-art sub-system embedding sub-algebras coupled cluster (SES-CC)…
Modern supercomputers are increasingly requiring the presence of accelerators and co-processors. However, it has not been easy to achieve good performance on such heterogeneous clusters. The key challenge has been to ensure good load…
In this research work, roll-to-roll chemical vapor deposited graphene device electronic transport properties are benchmarked to elucidate and comprehend mobility degradation in the real-world commercial application of graphene devices.…
Nonequilibrium Greens function techniques (NEGF) combined with density functional theory (DFT) calculations have become a standard tool for the description of electron transport through single molecule nanojunctions in the coherent…
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…
Elastic wave manipulation using large arrays of resonators is driving the need for advanced simulation and optimization methods. To address this we introduce and explore a robust framework for wave control: Quasi-normal modes (QNMs).…
Empirical Green's functions (EGFs) extracted from seismic ambient noise have been widely used to image Earth's interior structures, and the resolution of EGF-based tomography depends on the spatial density of seismic stations. However, due…