相关论文: Numerical Solution of Hard-Core Mixtures

We present an improved Metropolis algorithm for arbitrary hard core systems in any dimensions. In the new updating scheme the conventional Metropolis step of a single particle is replaced by a collective step of a chain of particles. For…

Explicit simulations of fluid mixtures of highly size-dispersed particles are constrained by numerical challenges associated with identifying pair-interaction neighbors. Recent algorithmic developments have ameliorated these difficulties to…

Complex systems are usually represented as an intricate set of relations between their components forming a complex graph or network. The understanding of their functioning and emergent properties are strongly related to their structural…

We introduce a method for solving the "inverse" phase equilibria problem: How should the interactions among a collection of molecular species be designed in order to achieve a target phase diagram? Using techniques from convex optimization…

A rapid algorithm is derived for the Helmholtz--Hodge decomposition on the surface of the sphere in spherical coordinates. The algorithm uncouples modes of spherical harmonics with different absolute order, writes the conversion as…

State-of-the-art noisy intermediate-scale quantum devices (NISQ), although imperfect, enable computational tasks that are manifestly beyond the capabilities of modern classical supercomputers. However, present quantum computations are…

Structural correlations between colloids in a binary mixture of charged and uncharged spheres are calculated using computer simulations of the primitive model with explicit microions. For aqueous suspensions in a solvent of large dielectric…

Networks of neural mass nodes with delayed interactions are increasingly being used as models for large-scale brain activity. To complement the growing number of computational studies of such networks, it is timely to develop new…

Using the Fundamental-Measure Density Functional Theory, we have studied theoretically the phase behavior of extremely confined mixtures of parallel hard squares in slit geometry. The pore width is chosen such that configurations consisting…

Amorphous materials of homogeneous structures usually suffer from nonuniform deformation under shear, which can develop into shear localization and eventually destructive shear band. One approach to tackle this issue is to introduce an…

We report theoretical and numerical evaluations of the phase diagram for a model of patchy particles. Specifically we study hard-spheres whose surface is decorated by a small number f of identical sites ("sticky spots'') interacting via a…

In this paper, we propose two iterative methods for finding a common solution of a finite family of equilibrium problems for pseudomonotone bifunctions. The first is a parallel hybrid extragradient-cutting algorithm which is extended from…

A simple fast algorithm of the conodes calculation in binary systems is proposed. The method is based on exact solution of the problem on common tangent to pair of approximating parabolas. Sequence of approximating parabolas pairs having…

The phase behaviour of binary blends composed of A$_1$B$_1$ and A$_2$B$_2$ diblock copolymers is systematically studied using the polymeric self-consistent field theory, focusing on the formation and relative stability of various spherical…

The structural relaxations of a dense, binary mixture of charged hard spheres are studied using the Mode Coupling Theory (MCT). Qualitative differences to non--ionic systems are shown to result from the long--range Coulomb interaction and…

Using computed x-ray tomography we determine the three dimensional (3d) structure of binary hard sphere mixtures as a function of composition and size ratio of the particles, q. Using a recently introduced four-point correlation function we…

We study the problem of hierarchical clustering on planar graphs. We formulate this in terms of an LP relaxation of ultrametric rounding. To solve this LP efficiently we introduce a dual cutting plane scheme that uses minimum cost perfect…

Polydisperse mixtures are those in which components with a whole range of sizes are present. It is shown that the fluid phase of polydisperse hard spheres is thermodynamically unstable unless the density of large spheres decreases at least…

The conformational behavior of a coarse-grained finite polymer chain near an attractive spherical surface was investigated by means of multicanonical Monte Carlo computer simulations. In a detailed analysis of canonical equilibrium data…

Recent advancements in quantum computing and quantum-inspired algorithms have sparked renewed interest in binary optimization. These hardware and software innovations promise to revolutionize solution times for complex problems. In this…