Related papers: Quantum Mechanical Simulation of Electronic Transp…
We present the first quantum-centric simulations of noncovalent interactions using a supramolecular approach. We simulate the potential energy surfaces (PES) of the water and methane dimers, featuring hydrophilic and hydrophobic…
Including the effect of the molecular environment in the numerical modeling of time-resolved electronic spectroscopy remains an important challenge in computational spectroscopy. In this contribution, we present a general approach for the…
A novel concept called Air-Breathing Electric Propulsion proposes to fly satellites at altitudes in the range 180-250 km, since this would have some advantages for the performance of radio communication and Earth observation equipment. The…
Quantum error mitigation (QEM) has emerged as a powerful tool for the extraction of useful quantum information from quantum devices. Here, we introduce the Subspace Noise Tailoring (SNT) algorithm, which efficiently combines the cheap cost…
Quantum embedding theories are promising approaches to investigate strongly-correlated electronic states of active regions of large-scale molecular or condensed systems. Notable examples are spin defects in semiconductors and insulators. We…
This review is devoted to the different techniques that have been developed to compute the phase-coherent transport properties of quantum nanoelectronic systems connected to electrodes. Beside a review of the different algorithms proposed…
Turbulence Models represent the workhorse for simulations used in engineering design and analysis. Despite their low computational cost and robustness, these models suffer from substantial predictive uncertainty, most of which is epistemic.…
We present an efficient numerical approach for treating ballistic quantum transport across devices described by tight binding (TB) Hamiltonians designated to systems with localized potential defects. The method is based on the wave function…
An accurate and efficient numerical electromagnetic model for superconducting qubits is essential for characterizing and minimizing design-dependent dielectric losses. The energy participation ratio (EPR) is the commonly adopted metric used…
Aberration-corrected environmental transmission electron microscopy (ETEM) enables atomic-resolution imaging of dynamic catalytic processes. Correlating atomic-scale structural changes with reaction products detected by mass spectrometry…
As the characteristic lengths of advanced electronic devices are approaching the atomic scale, ab initio simulation method, with fully consideration of quantum mechanical effects, becomes essential to study the quantum transport phenomenon…
We propose and numerically simulate a semiconductor device based on coupled quantum wires, suitable for deterministic quantum teleportation of electrons trapped in the minima of surface acoustic waves.We exploit a network of interacting…
Nanoelectronics requires the development of a priori technology evaluation for materials and device design that takes into account quantum physical effects and the explicit chemical nature at the atomic scale. Here, we present a…
Equivalent Circuit Model(ECM)has been widelyused in battery modeling and state estimation because of itssimplicity, stability and interpretability.However, ECM maygenerate large estimation errors in extreme working conditionssuch as…
An effective mass based model accounting for the conduction band quantization in a high aspect ratio semiconductor nanotip is developed to describe injected electron transport and subsequent electron emission from the nanotip. A transfer…
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…
For electromagnetic transient (EMT) simulation of a power system, a state-space-based approach needs to solve state-space EMT equations by using numerical integration methods, e.g., the Euler method, Runge-Kutta methods, and…
Within the MNPBEM toolbox, we show how to simulate electron energy loss spectroscopy (EELS) of plasmonic nanoparticles using a boundary element method approach. The methodology underlying our approach closely follows the concepts developed…
Digital quantum computers are potentially an ideal platform for simulating open quantum many-body systems beyond the digital classical computers. Many studies have focused on obtaining the ground state by simulating time dynamics or…
A simple and efficient approximation scheme to study electronic transport characteristics of strongly correlated nano devices, molecular junctions or heterostructures out of equilibrium is provided by steady-state cluster perturbation…