相关论文: Fewest-Switches Surface Hopping with Combined Deep…

The mixed quantum-classical dynamical simulation is essential to study nonadiabatic phenomena in photophysics and photochemistry. In recent years, many machine learning models have been developed to accelerate the time evolution of the…

The capability of fewest-switches surface hopping (FSSH) to describe non-adiabatic dynamics of small and medium sized molecules under explicit excitation with external fields is evaluated. Different parameters in FSSH and combinations…

Long short-term memory (LSTM) is a type of powerful deep neural network that has been widely used in many sequence analysis and modeling applications. However, the large model size problem of LSTM networks make their practical deployment…

Fewest switches surface hopping (FSSH) is a well benchmarked dynamical method for simulating nonadiabatic systems. In particular, the literature shows that for the spin-Boson model Hamiltonian, FSSH with appropriate corrections usually…

Two-frequency (two-color) laser fields provide a powerful and flexible means for steering molecular dynamics. However, quantitatively reliable and scalable theoretical tools for simulating laser-driven nonadiabatic processes under such…

Fewest-switches surface hopping (FSSH) has emerged as one of the leading methods for modeling the quantum dynamics of molecular systems. While its original formulation was limited to adiabatic populations, the growing interest in the…

We develop a Floquet surface hopping (FSH) approach to deal with nonadiabatic dynamics of molecules near metal surfaces subjected to time-periodic drivings from strong light-matter interactions. The method is based on a Floquet classical…

Predicting future physical behavior from limited theoretical simulation data is an emerging research paradigm driven by the integration of artificial intelligence and quantum physics. In this work, charge transport (CT) behavior was…

Most useful weather prediction for the public is near the surface. The processes that are most relevant for near-surface weather prediction are also those that are most interactive and exhibit positive feedback or have key role in energy…

Experiments indicate that collective coupling of molecular ensembles to confined optical modes can modify excited-state dynamics and photochemical reactivity. To describe such cavity-induced effects at atomic resolution, semi-classical…

Long Short-Term Memory (LSTM) is a prominent recurrent neural network for extracting dependencies from sequential data such as time-series and multi-view data, having achieved impressive results for different visual recognition tasks. A…

The Long Short-Term Memory (LSTM) layer is an important advancement in the field of neural networks and machine learning, allowing for effective training and impressive inference performance. LSTM-based neural networks have been…

Modeling brain dynamics to better understand and control complex behaviors underlying various cognitive brain functions are of interests to engineers, mathematicians, and physicists from the last several decades. With a motivation of…

Ring Polymer Surface-Hopping (RPSH) has been recently introduced as a well-tailored method for incorporating nuclear quantum effects (NQEs), such as zero-point energy and tunneling, into non-adiabatic molecular dynamics simulations. The…

Non-adiabatic molecular dynamics (NAMD) has become an essential computational technique for studying the photophysical relaxation of molecular systems after light absorption. These phenomena require approximations that go beyond the…

The ever-increasing demand to extract temporal correlations across sequential data and perform context-based learning in this era of big data has led to the development of long short-term memory (LSTM) networks. Furthermore, there is an…

The performance of meta-learning approaches for few-shot learning generally depends on three aspects: features suitable for comparison, the classifier ( base learner ) suitable for low-data scenarios, and valuable information from the…

This research explores the reliability of deep learning, specifically Long Short-Term Memory (LSTM) networks, for estimating the Hurst parameter in fractional stochastic processes. The study focuses on three types of processes: fractional…

Independent electron surface hopping (IESH) is a computational algorithm for simulating the mixed quantum-classical molecular dynamics of adsorbate atoms and molecules interacting with metal surfaces. It is capable of modelling the…

In this paper, we present a novel method for learning to synthesize 3D mesh animation sequences with long short-term memory (LSTM) blocks and mesh-based convolutional neural networks (CNNs). Synthesizing realistic 3D mesh animation…