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In safety-critical systems, timing accuracy is the key to achieving precise I/O control. To meet such strict timing requirements, dedicated hardware assistance has recently been investigated and developed. However, these solutions are often…

Electromagnetic transient (EMT) models are index-2 differential-algebraic equations when they include certain topologies and are formulated with modified nodal analysis. Such systems are difficult to numerically integrate, a challenge that…

We present a systematic, quasi-automated methodology for generating electronic models in the framework of second-principles density functional theory (SPDFT). This approach enables the construction of accurate and computationally efficient…

In this article, a new generic higher-order finite-element framework for massively parallel simulations is presented. The modular software architecture is carefully designed to exploit the resources of modern and future supercomputers.…

IoT is changing the way Internet is used due to the availability of a large amount of data timely collected from every-day life objects. Designing applications in this new scenario poses new challenges. This extended abstract discusses them…

We refine the OrbNet model to accurately predict energy, forces, and other response properties for molecules using a graph neural-network architecture based on features from low-cost approximated quantum operators in the symmetry-adapted…

Generating energy functions for heterogeneous systems suitable for quantitative and predictive atomistic simulations is a challenging undertaking. The present work combines a cluster-based approach with electronic structure calculations at…

Energy beamforming (EB) is a key technique for achieving efficient radio-frequency (RF) transmission enabled wireless energy transfer (WET). By optimally designing the waveforms from multiple energy transmitters (ETs) over the wireless…

Density functional theory (DFT) is an essential building block for modern theoretical physics, chemistry, and engineering, especially those concerning electronic properties. Through decades of development, various program packages for…

In communication and storage systems, error correction codes (ECCs) are pivotal in ensuring data reliability. As deep learning's applicability has broadened across diverse domains, there is a growing research focus on neural network-based…

Mixture-of-Experts (MoE) has become a dominant architecture for scaling Large Language Models (LLMs) efficiently by decoupling total parameters from computational cost. However, this decoupling creates a critical challenge: predicting the…

We present a novel approach to spin-adapted coupled cluster theory. This approach is based on the entanglement of an open-shell molecule with electrons in a non-interacting bath; together they form a closed-shell state. For the total…

Nowadays electrical impedance spectroscopy (EIS) has become an advanced experimental technique with a wide range of applications: from simple passive circuits diagnostics to semiconductor high-end device development and breakthrough…

ABACUS (Atomic-orbital Based Ab-initio Computation at USTC) is an open-source software for first-principles electronic structure calculations and molecular dynamics simulations. It mainly features density functional theory (DFT) and…

The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding electronic-structure calculations. We introduce an atom-centered,…

Electron tomography (ET) has become a standard technique for 3D characterization of materials at the nano-scale. Traditional reconstruction algorithms such as weighted back projection suffer from disruptive artifacts with insufficient…

IoT devices are increasingly being implemented with neural network models to enable smart applications. Energy harvesting (EH) technology that harvests energy from ambient environment is a promising alternative to batteries for powering…

During the last decade there has been a huge interest in Grid technologies, and numerous Grid projects have been initiated with various visions of the Grid. While all these visions have the same goal of resource sharing, they differ in the…

In this work we investigate methods to improve the efficiency and scalability of quantum algorithms for quantum chemistry applications. We propose a transformation of the electronic structure Hamiltonian in the second quantization framework…

The absorption of photons in a three-level atom can be controlled and manipulated by applying a coherent drive at one of the atomic transitions. The situation where the absorption is fully canceled, and the atom thus has been turned…