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This paper introduces a random-batch molecular dynamics (RBMD) package for fast simulations of particle systems at the nano/micro scale. Different from existing packages, the RBMD uses random batch methods for nonbonded interactions of particle systems. The long-range part of Coulomb interactions is calculated in Fourier space by the random batch Ewald algorithm, which achieves linear complexity and superscalability, surpassing classical lattice-based Ewald methods. For the short-range part, the random batch list algorithm is used to construct neighbor lists, significantly reducing both computational and memory costs. The RBMD is implemented on GPU-CPU heterogeneous architectures, with classical force fields for all-atom systems. Benchmark systems are used to validate accuracy and performance of the package. Comparison with the particle-particle particle-mesh method and the Verlet list method in the LAMMPS package is performed on three different NVIDIA GPUs, demonstrating high efficiency of the RBMD on heterogeneous architectures. Our results also show that the RBMD enables simulations on a single GPU with a CPU core up to 10 million particles. Typically, for systems of one million particles, the RBMD allows simulating all-atom systems with a high efficiency of 8.20 ms per step, demonstrating the attractive feature for running large-scale simulations of practical applications on a desktop machine., Comment: 26 pages, 8 figures

Utilizing nonlinear elements, SU(1,1) interferometers demonstrate superior phase sensitivity compared to passive interferometers. However, the precision is significantly impacted by photon losses, particularly internal losses. We propose a theoretical scheme to improve the precision of phase measurement using homodyne detection by implementing number-conserving operations (PA-then-PS and PS-then-PA) within the SU(1,1) interferometer, with the coherent state and the vacuum state as the input states. We analyze the effects of number-conserving operations on the phase sensitivity, the quantum Fisher information, and the quantum Cramer-Rao bound under both ideal and photon losses scenarios. Our findings reveal that the internal non-Gaussian operations can enhance the phase sensitivity and the quantum Fisher information, and effectively improve the robustness of the SU(1,1) interferometer against internal photon losses. Notably, the PA-then-PS scheme exhibits superior improvement in both ideal and photon losses cases in terms of phase sensitivity. Moreover, in the ideal case, PA-then-PS scheme slightly outperforms PS-then-PA scheme in terms of the quantum Fisher information and the Quantum Cramer-Rao. However, in the presence of photon losses, PS-then-PA scheme demonstrates a greater advantage., Comment: arXiv admin note: text overlap with arXiv:2311.14612

The research focused on enhancing the measurement accuracy through the use of non-Gaussian states has garnered increasing attention. In this study, we propose a scheme to input the coherent state mixed with photon-catalyzed squeezed vacuum state into the Mach-Zender interferometer to enhance phase measurement accuracy. The findings demonstrate that photon catalysis, particularly multi-photon catalysis, can effectively improve the phase sensitivity of parity detection and the quantum Fisher information. Moreover, the situation of photon losses in practical measurement was studied. The results indicate that external dissipation has a greater influence on phase sensitivity than the internal dissipation. Compared to input coherent state mixed with squeezed vacuum state, the utilization of coherent state mixed photon-catalyzed squeezed vacuum state, particularly the mixed multi-photon catalyzed squeezed vacuum state as input, can enhance the phase sensitivity and quantum Fisher information. Furthermore, the phase measurement accuracy can exceed the standard quantum limit, and even surpass the Heisenberg limit. This research is expected to significantly contribute to quantum precision measurement.

Cyclic voltammetry (CV) is a powerful technique for characterizing electrochemical properties of electrochemical devices. During charging-discharging cycles, thermal effect has profound impact on its performance, but existing theoretical models cannot clarify such intrinsic mechanism and often give poor prediction. Herein, we propose an interfacial model for the electro-thermal coupling, based on fundamentals in non-equilibrium statistical mechanics. By incorporating molecular interactions, our model shows a quantitative agreement with experimental measurements. The integral capacitance shows a first enhanced then decayed trend against the applied heat bath temperature. Such a relation is attributed to the competition between electrical attraction and Born repulsion via dielectric inhomogeneity, which is rarely understood in previous models. In addition, as evidenced in recent experimental CV tests, our model predicts the non-monotonic dependence of the capacitance on the bulk electrolyte density, further demonstrating its high accuracy. This work demonstrates a potential pathway towards next-generation thermal regulation of electrochemical devices.

Supercapacitors have been attracting significant attention as promising energy storage devices. However, the voltage window limitation associated with electrolyte solutions has hindered the improvement of their capacitance. To address this issue and enhance the energy storage capabilities of general traditional supercapacitors, we put forward the dipole induced effects observed in the theoretical framework of the electric double-layer structure. The molecular dynamics results demonstrate that, compared to traditional systems, an improvement of over 50% in integral capacitance at low voltages is achieved. Moreover, a new material-based experimental results obtained from a dielectric supercapacitor employing a hydrated electrolyte solution corroborated the effectiveness of our proposed model, yielding consistent outcomes. We attribute the large capacitance variation to the reorientation of the dipoles, which induces the neutral-to-bilayer transition and the overscreening-to-steric transition, consistent with the polarization process of the polymer in the experiment. We further investigate the capacitance variations under different dipole parameters, such as varying the number of layers, different number densities and different spacings, thereby enriching the experimental results with additional conclusions not previously obtained. This work presents a novel approach that exploits dipole-induced capacitance effects, paving the way for further advances in the field of energy storage technology.

The ultrastrongly coupling (USC) system has very important research significance in quantum simulation and quantum computing. In this paper, the ultranarrow spectrum of a circuit QED system with two qubits ultrastrongly coupled to a single-mode cavity is studied. In the regime of USC, the JC model breaks down and the counter-rotating terms in the quantum Rabi Hamiltonian leads to the level anti-crossing in the energy spectrum. Choosing a single-photon driving field at the point of avoided-level crossing, we can get an equivalent four-level dressed state model, in which the dissipation of the two intermediate states is only related to the qubits decay. Due to the electron shelving of these two metastable states, a narrow peak appears in the cavity emission spectrum. Furthermore, we find that the physical origin for the spectral narrowing is the vacuum-induced quantum interference between two transition pathways. And this interference effect couples the slowly decaying incoherent components of the density matrix into the equations of the sidebands. This result provides a possibility for the study of quantum interference effect in the USC system.

We develop a novel nonlocal model of dislocations based on the framework of peridynamics. By embedding interior discontinuities into the nonlocal constitutive law, the displacement jump in the Volterra dislocation model is reproduced, intrinsic singularities in classical elasticity are regularized, and the surface effect in previous peridynamics models is avoided. The extended embedded discontinuity peridynamics overcomes unphysical dissipation in treating discontinuity and is still easy to be solved with the particle-based meshless method. The properties of the proposed dislocation model are compared with classical elasticity solutions under the case of an edge dislocation, double edge dislocations, a screw dislocation and a circular dislocation loop. Numerical results show a high consistency in displacement field while no singularity appears in the peridynamics model, the interaction force is in agreement with be the Peach-Koehler formula down to the core region and high accuracy can be reached in 3D with limited computation cost. The proposed model provides a feasible tool for multiscale modeling of dislocations. Though dislocation is modeled as pre-defined displacement jump, it is straightforward to extend the method to model various fracture conditions., Comment: 38pages, 20 figures