相关论文: Comparative merits of the memory function and dyna…

Using the Langevin approach and the multiscale technique, a kinetic theory of the time and space nonlocal fluctuations in the collisional plasma is constructed. In local equilibrium a generalized version of the Callen-Welton theorem is…

Accurate force fields are necessary for predictive molecular simulations. However, developing force fields that accurately reproduce experimental properties is challenging. Here, we present a machine learning directed, multiobjective…

Discriminative correlation filters (DCF) with deep convolutional features have achieved favorable performance in recent tracking benchmarks. However, most of existing DCF trackers only consider appearance features of current frame, and…

Generalized gradient approximated (GGA) density functional theory (DFT) typically overestimates polarizability and bond-lengths, and underestimates force constants of covalent bonds. To overcome this problem we show that one can use…

Most of the performances of electrochemical devices are governed by molecular processes taking place at the solution-electrode interfaces and molecular simulation are the main way to study these processes. Aqueous electrochemical systems…

Aqueous solid-liquid interfaces (SLI) are ubiquitous in nature and technology, often hosting molecular-level processes with macroscopic consequences. Molecular dynamics (MD) simulations offer a tool of choice to investigate interfacial…

Highly concentrated aqueous lithium chloride solutions were investigated by classical molecular dynamics (MD) and reverse Monte Carlo (RMC) simulations. At first MD calculations were carried out applying twenty-nine combinations of…

The collective modes of a familiar two-dimensional one-component-plasma with the repulsive logarithmic interaction between the particles are analysed using the quasi-crystalline approximation (QCA) combined with the molecular dynamic…

A precise analysis of point defects in solids requires accurate molecular dynamics (MD) simulations of large-scale systems. However, ab initio MD simulations based on density functional theory (DFT) incur high computational cost, while…

A first-principle study of the collective oscillation spectrum of a strongly correlated one-component plasma in a strong magnetic field is presented. The spectrum consists of six fundamental modes which are found to be in good agreement…

Proteins have been empirically linked to memory. If memory relates to protein structure, then each conformation would_functionally_ code only one bit, making it difficult to explain large memories. Nor is there a simple way to relate memory…

The advantage of particle Lagrangian methods in computational fluid dynamics is that advection is accurately modeled. However, this complicates the calculation of space derivatives. If a mesh is employed, it must be updated at each time…

Gauge theories describe the fundamental forces of nature. However, high-energy dynamics, such as the formation of quark-gluon plasmas, is notoriously difficult to model with classical methods. Quantum simulation offers a promising…

We develop a method for calculating the equilibrium properties of the liquid-solid phase transition in a classical, ideal, multi-component plasma. Our method is a semi-analytic calculation that relies on extending the accurate fitting…

Dynamical density functional theory (DDFT) has been successfully derived and applied to describe on the one hand passive colloidal suspensions, including hydrodynamic interactions between individual particles. On the other hand, active…

The static and time-dependent potential and surface charge correlations in a plasma with a boundary are computed for different shapes of the boundary. The case of a spheroidal or spherical one-component plasma is studied in detail because…

Using classical density functional theory (DFT) the effect of bringing a liquid crystal (LC) into contact with a porous substrate or matrix is investigated. The DFT used is a combination of the Onsager approximation to evaluate the excess…

We prove that any given function can be smoothly approximated by functions lying in the kernel of a linear operator involving at least one fractional component. The setting in which we work is very general, since it takes into account…

The study of matter at extreme densities and temperatures as they occur in astrophysical objects and state-of-the art experiments with high-intensity lasers is of high current interest for many applications. While no overarching theory for…

A damped oscillator heat bath model is a modification of the standard heat bath model, wherein each bath oscillator itself has a Markovian coupling to its own heat bath [1]. We modify such a model to one where the resulting damping of the…