相关论文: A Fast, Accurate, and Reactive Equivariant Foundat…

Understanding strongly correlated systems is essential for advancing quantum chemistry and materials science, yet conventional methods like Density Functional Theory (DFT) often fail to capture their complex electronic behavior. To address…

We propose a new molecular simulation framework that combines the transferability, robustness and chemical flexibility of an ab initio method with the accuracy and efficiency of a machine learned force field. The key to achieve this mix is…

We present a new interatomic potential for water captured in a charge-transfer embedded atom method (EAM) framework. The potential accounts for explicit, dynamical charge transfer in atoms as a function of the local chemical environment. As…

The fundamental quantity governing the mechanical and thermodynamic properties of a crystalline solid is its electronic charge density. Yet, its direct use for the rapid prediction of materials properties remains challenging due to its high…

We demonstrate that charge teleportation serves as a superior observable for Quantum Energy Teleportation (QET)-based cryptographic primitives. While following the LOCC protocol structure of earlier proposals, we show that decoding key bits…

Energy storage devices represent environmentally friendly candidates to cope with volatile renewable energy generation. Motivated by the increase in privately owned storage systems, this paper studies the problem of real-time control of a…

Realizing a controllable network with multiple degrees of interaction is a challenge to physics and engineering. Here, we experimentally report an on-chip reconfigurable network based on nanoelectromechanical resonators with…

Hybrid models that combine convolutional and transformer blocks offer strong performance in computer vision (CV) tasks but are resource-intensive for edge deployment. Although post-training quantization (PTQ) can help reduce resource…

Accurate calculation of strongly correlated electronic systems requires proper treatment of both static and dynamic correlations, which remains challenging for conventional methods. To address this, we present VQE-PDFT,aquantum-classical…

Despite the proliferation of diverse hardware accelerators (e.g., NPU, TPU, DPU), deploying deep learning models on edge devices with fixed-point hardware is still challenging due to complex model quantization and conversion. Existing model…

Platinum step edges dominate electrocatalytic activity in fuel cells and electrolysers, yet their atomistic electrochemical behaviour remains poorly understood. Here, we employ \textit{ab initio} molecular dynamics under controlled…

The Efficient Adaptive Transformer (EAT) framework unifies three adaptive efficiency techniques - progressive token pruning, sparse attention, and dynamic early exiting - into a single, reproducible architecture for input-adaptive…

Singlet fission (SF) is a multi-exciton generation process that could be harnessed to improve the efficiency of photovoltaic devices. Experimentally, systems derived from the pentacene molecule have been shown to exhibit ultrafast SF with…

We use optimal control theory to construct external electric fields which coherently transfer the electronic charge in a double quantum-dot system. Without truncation of the eigenstates we operate on desired superpositions of the states in…

With the maturation of quantum computing technology, research has gradually shifted towards exploring its applications. Alongside the rise of artificial intelligence, various machine learning methods have been developed into quantum…

Catalyzing reactions effectively by vacuum fluctuations of electromagnetic fields is a significant challenge within the realm of chemistry. Different from most studies based on vibrational strong coupling, we introduce an innovative…

Quantization-aware training (QAT) schemes have been shown to achieve near-full precision accuracy. They accomplish this by training a quantized model for multiple epochs. This is computationally expensive, mainly because of the full…

We study energy correlators and other event shapes in states created by operators with large global $U(1)$ charge $Q$ in Conformal Field Theories. Focusing on theories whose large charge sector is described by the superfluid Effective Field…

We study, using Density Functional theory and Monte Carlo simulations, aqueous electrolyte solutions between charged infinite planar surfaces, in a contact with a bulk salt reservoir. In agreement with recent experimental observations [Z.…

We propose an architecture for realizing quantum information transfer (QIT). In this architecture, a LC circuit is used to induce the necessary interaction between flux qubits, each magnetically coupling to a nitrogen-vacancy center…