相关论文: Implementation of non-uniform FFT based Ewald summ…

In this paper, approximate analytical solutions of nonlinear Emden-Fowler type equations are obtained by the differential transform method (DTM). The DTM is a numerical as well as analytical method for solving integral equations, ordinary…

Quantum-mechanically-driven charge polarization and charge transfer are ubiquitous in biomolecular systems, controlling reaction rates, allosteric interactions, ligand-protein binding, membrane transport, and dynamically-driven structural…

We present a general procedure to introduce electronic polarization into classical Molecular Dynamics (MD) force-fields using a Neural Network (NN) model. We apply this framework to the simulation of a solid-liquid interface where the…

Entropic dynamics (ED) is a framework that allows one to derive quantum theory as a Hamilton-Killing flow on the cotangent bundle of a statistical manifold. These flows are such that they preserve the symplectic and the (information) metric…

Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…

This paper tackles the intricate task of jointly estimating state and parameters in data assimilation for stochastic dynamical systems that are affected by noise and observed only partially. While the concept of ``optimal filtering'' serves…

We show that classical molecular density functional theory (MDFT), here in the homogeneous reference fluid approximation in which the functional is inferred from the properties of the bulk solvent, is a powerful new tool to study, at a…

Research on transport, self-assembly and defect dynamics within confined, flowing liquid crystals requires versatile and computationally efficient mesoscopic algorithms to account for fluctuating nematohydrodynamic interactions. We present…

A self-consistent 1-D model was developed to study the effect of the electron energy distribution function (EEDF) on power deposition and plasma density profiles in a planar inductively coupled plasma (ICP) in the non-local regime (pressure…

An enthalpy-based uniform lattice Boltzmann flux solver (EULBFS) is proposed in this paper for simulating liquid solidification, incorporating the effects of volume expansion and shrinkage caused by density differences between liquid and…

Recent advances in continuum embedding models have enabled the incorporation of solvent and electrolyte effects into density functional theory (DFT) simulations of material surfaces, significantly benefiting electrochemistry, catalysis, and…

We theoretically investigate an electric-field-driven system of charged spheres as a primitive model of concentrated electrolytes under an applied electric field. First, we provide a unified formulation for the stochastic charge and density…

This paper is devoted to the numerical symplectic approximation of the charged-particle dynamics (CPD) with arbitrary electromagnetic fields. By utilizing continuous-stage methods and exponential integrators, a general class of symplectic…

Classical Density Functional Theory (DFT) is a statistical-mechanical framework to analyze fluids, which accounts for nanoscale fluid inhomogeneities and non-local intermolecular interactions. DFT can be applied to a wide range of…

This paper describes the impedance spectroscopy adapted for analysis of small electrochemical changes in fluids. To increase accuracy of measurements the differential approach with temperature stabilization of fluid samples and electronics…

Electromagnetic forming and perforations (EMFP) are complex and innovative high strain rate processes that involve electromagnetic-mechanical interactions for simultaneous metal forming and perforations. Instead of spending costly resources…

For the purpose of clarifying a new approach to understanding quantum entanglement using thermofield dynamics (TFD), entanglement entropies of non-equilibrium finite-spin systems are examined for both traditional and extended cases. The…

Large-scale applications of energy density functional (EDF) methods depend on fast and reliable algorithms to solve the associated non-linear self-consistency problem. When dealing with large single-particle variational spaces, existing…

Field emission coupled with molecular dynamics simulation (FEcMD) software package is a computational tool for studying atomic structure evolution, structural deformation, phase transitions, recrystallization as well as electron emission…

While magnetic confinement fusion (MCF) and inertial confinement fusion (ICF) remain the primary routes toward controlled fusion, progress is still constrained by energy loss, plasma instabilities, and the cost and complexity of large-scale…