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

Electron density $\rho(\vec{r})$ is the fundamental variable in the calculation of ground state energy with density functional theory (DFT). Beyond total energy, features and changes in $\rho(\vec{r})$ distributions are often used to…

The quantum network model with real variables is usually used to describe the excitation energy transfer (EET) in the Fenna-Matthews-Olson(FMO) complexes. In this paper we add the quantum phase factors to the hopping terms and find that the…

Electrochemical interfaces are of fundamental importance in electrocatalysis, batteries, and metal corrosion. Finite-field methods are one of most reliable approaches for modeling electrochemical interfaces in complete cells under realistic…

We propose an end-to-end integrated strategy to produce highly accurate quantum chemistry (QC) synthetic datasets (energies and forces) aimed at deriving Foundation Machine Learning models for molecular simulation. Starting from Density…

Polarization and charge transfer are important effects which are difficult to describe using conventional force fields. Charge equilibration models can include both of these effects in large-scale molecular simulations. However, these…

The coherent energy transfer between two identical two-level systems is investigated. Here, the first quantum system plays the role of a charger, while the second can be seen as a quantum battery. Firstly, a direct energy transfer between…

Hydrogen atom transfer (HAT) reactions are essential in many biological processes, such as radical migration in damaged proteins, but their mechanistic pathways remain incompletely understood. Simulating HAT is challenging due to the need…

The nanoscopic mass and charge distribution within the double layer at electrified interfaces plays a key role in electrochemical phenomena of huge technological relevance for energy production and conversion. However, in spite of its…

Predicting electronic energies, densities, and related chemical properties can facilitate the discovery of novel catalysts, medicines, and battery materials. By developing a physics-inspired equivariant neural network, we introduce a method…

Jet tagging techniques that make use of deep learning show great potential for improving physics analyses at colliders. One such method is the Energy Flow Network (EFN) - a recently introduced neural network architecture that represents…

Electrostatic potential fitting method (ESPF) is a powerful way of defining atomic charges derived from quantum density matrices fitted to reproduce a quantum mechanical charge distribution in the presence of an external electrostatic…

When a molecule dissociates, the exact Kohn-Sham (KS) and Pauli potentials may form step structures. Reproducing these steps correctly is central for the description of dissociation and charge-transfer processes in density functional theory…

The overhead of quantum error correction (QEC) poses a major bottleneck for realizing fault-tolerant computation. To reduce this overhead, we exploit the idea of erasure qubits, relying on an efficient conversion of the dominant noise into…

A new molecular dynamics model in which the point charges on atomic sites are allowed to fluctuate in response to the environment is developed and applied to water. The idea for treating charges as variables is based on the concept of…

Computational high-throughput virtual screening is essential for identifying redox-active molecules for sustainable applications such as electrochemical carbon capture. A primary challenge in this approach is the high computational cost…

With the increasing energy crisis and the prevalent concept of green sustainability, quantum dot materials have become a hot spot in the academic and industrial fields of chemistry. Due to unique, tailor-made photovoltaic properties based…

With the rapid expansion of electric vehicles (EVs) and charging infrastructure, the effective management of Autonomous Electric Taxi (AET) fleets faces a critical challenge in environments with dynamic and uncertain charging availability.…

As machine learning inferences increasingly move to edge devices, adapting to diverse computational capabilities, hardware, and memory constraints becomes more critical. Instead of relying on a pre-trained model fixed for all future…

Applications of machine learning techniques for materials modeling typically involve functions known to be equivariant or invariant to specific symmetries. While graph neural networks (GNNs) have proven successful in such tasks, they…

How can prior knowledge on the transformation invariances of a domain be incorporated into the architecture of a neural network? We propose Equivariant Transformers (ETs), a family of differentiable image-to-image mappings that improve the…