相关论文: Sequential Flipping: A Donor-Acceptor Exchange Mec…

Rearrangement mechanisms of the water dimer and the cage form of the water hexamer are examined theoretically with particular reference to tunneling splittings and spectroscopy. The three lowest barrier rearrangements of the water dimer are…

Transformers have recently gained attention in the computer vision domain due to their ability to model long-range dependencies. However, the self-attention mechanism, which is the core part of the Transformer model, usually suffers from…

Interacting lattice Hamiltonians at high temperature generically give rise to energy transport governed by the classical diffusion equation; however, predicting the rate of diffusion requires numerical simulation of the microscopic quantum…

The double proton transfer (DPT) reaction in hydrated formic acid dimer (FAD) is investigated at molecular-level detail. For this, a global and reactive machine learned (ML) potential energy surface (PES) is developed to run extensive (more…

The dynamics of water molecules plays a vital role in understanding water. We combined computer simulation and deep learning to study the dynamics of H-bonds between water molecules. Based on ab initio molecular dynamics simulations and a…

We have simulated structure and dynamics of water in the grooves of a DNA duplex using moleculear dynamics simulations. We find signatures of a dynamical transition in both translational and orientational dynamics of water molecules in both…

Transition metal dichalcogenide (TMD) bilayers are a new class of tunable moir\'e systems attracting interest as quantum simulators of strongly-interacting electrons in two dimensions. In particular, recent theory predicts that the…

The Sabatier principle establishes a fundamental trade-off in heterogeneous electrocatalysis.In the hydrogen evolution reaction (HER), this trade-off is manifested by the coupling of Volmer step, which requires strong hydrogen adsorption,…

Current approaches using sequential networks have shown promise in estimating field variables for dynamical systems, but they are often limited by high rollout errors. The unresolved issue of rollout error accumulation results in unreliable…

We investigate the charge transfer characteristics of one and two excess charges in a DNA base-pair dimer using a model Hamiltonian approach. The electron part comprises diagonal and off-diagonal Coulomb matrix elements such a correlated…

The penetration of distributed renewable energy (DRE) greatly raises the risk of distribution network operation such as peak shaving and voltage stability. Battery energy storage (BES) has been widely accepted as the most potential…

Using artificial dissipation to tame entanglement growth, we chart the emergence of diffusion in a generic interacting lattice model for varying U(1) charge densities. We follow the crossover from ballistic to diffusive transport above a…

This paper examines a fluid antenna (FA)-assisted simultaneous wireless information and power transfer (SWIPT) system. Unlike traditional SWIPT systems with fixed-position antennas (FPAs), our FA-assisted system enables dynamic…

We use first-principles calculations based on density functional theory to investigate the magnetic exchange interaction of Fe clusters on Rh(111) and Ru(0001). We consider dimers, trimers, tetramers, and pentamers of different shape in fcc…

Many studies have revealed that confined water chain flipping is closely related to the spatial size and even quantum effects of the confinement environment. Here, we show that these are not the only factors that affect the flipping process…

We introduce the dissipation-assisted operator evolution (DAOE) method for calculating transport properties of strongly interacting lattice systems in the high temperature regime. DAOE is based on evolving observables in the Heisenberg…

Up to now, for the conventional exchange bias (EB) systems there has been one pinning phase and one pinned phase, and the pinning and pinned phases are inherent to the material and do not mutually transform into each other. Interestingly,…

The Fast Fourier Transform (FFT) correlation approach to protein-protein docking can evaluate the energies of billions of docked conformations on a grid if the energy is described in the form of a correlation function. Here, this…

We employ Molecular Dynamics (MD) and Time-Dependent Density Functional Theory (TDDFT) to explore the fluorescence of Hydrogen-bonded dimer and trimer structures of Cyclic FF (Phe- Phe) molecules. We show that in some of these…

Quantum kinetically constrained models can exhibit a wealth of dynamical phenomena ranging from anomalous transport to Hilbert-space fragmentation (HSF). We study a class of one-dimensional particle number conserving systems where particle…