相关论文: Two center multipole expansion method: application…

This paper deals with the complex problem of how to simulate multiparticle contacts. The collision process is responsible for the transfer and dissipation of energy in granular media. A novel model of the interaction force between particles…

We propose an algorithm for molecular dynamics or Monte Carlo simulations that uses an interpolation procedure to estimate potential energy values from energies and gradients evaluated previously at points of a simplicial mesh. We chose an…

Buckingham expansion is important for understanding molecular multipoles and (hyper)polarizabilities. In this study, we give a complete derivation of Buckingham expansion in the traced form using successive Taylor series. Based on such…

The effective, fast transport of matter through porous media is often characterized by complex dispersion effects. To describe in mathematical terms such situations, instead of a simple macroscopic equation (as in the classical Darcy's…

This letter studies the power allocation and scheduling problem in two-cell distributed interference subtraction system. Through the interference is cancelled at one receiver side and the analysis of objective function monotony, our key…

We present an efficient Monte-Carlo method for long-range interacting systems to calculate free energy as a function of an order parameter. In this method, a variant of the Wang-Landau method regarding the order parameter is combined with…

A method of solving Maxwell equations in a vicinity of a multipole particle (moving along an arbitrary trajectory) is proposed. The method is based on a geometric construction of a trajectory-adapted coordinate system, which simplifies…

The Many-Body Expansion (MBE) is a useful tool to simulate condensed phase chemical systems, often avoiding the steep computational cost of usual electronic structure methods. However, it often requires higher than 2-body terms to achieve…

Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…

Calculating dipole moments with high-order basis sets is generally only possible for the light molecules, such as water. A simple, yet highly effective strategy of obtaining high-order dipoles with small, computationally less expensive…

Double excitations are crucial to understanding numerous chemical, physical, and biological processes, but accurately predicting them remains a challenge. In this work, we explore the particle-particle random phase approximation (ppRPA) as…

We have developed a set of techniques for performing large scale ab initio calculations using multigrid accelerations and a real-space grid as a basis. The multigrid methods permit efficient calculations on ill-conditioned systems with long…

Calculating relative free energies is a topic of substantial interest and has many applications including solvation and binding free energies, which are used in computational drug discovery. However, there remain the challenges of accuracy,…

For nano-scale communications, there must be cooperation and simultaneous communication between nano devices. To this end, in this paper we investigate two-way (a.k.a. bi-directional) molecular communications between nano devices. If…

High energy efficiency is critical for enabling massive machine-type communications (MTC) over cellular networks. This work is devoted to energy consumption modeling, battery lifetime analysis, lifetime-aware scheduling and transmit power…

A quantum Monte Carlo algorithm for the transverse Ising model with arbitrary short- or long-range interactions is presented. The algorithm is based on sampling the diagonal matrix elements of the power series expansion of the density…

In this paper, we rigorously analyze the energy, momentum and magnetic moment behaviours of two splitting methods for solving charged-particle dynamics. The near-conservations of these invariants are given for the system under constant…

In this paper we describe a new approach to implement the O(N) fast multipole method and $O(N\log N)$ tree method, which uses pseudoparticles to express the potential field. The new method is similar to Anderson's method, which uses the…

An approach is suggested for treating multiscale fluctuations in macromolecular systems. The emphasis is on the statistical properties of such fluctuations. The approach is illustrated by a macromolecular system with mesoscopic fluctuations…

This paper proposes a new methodology to maximize the feasible set of power injections and cross-border power transfers in meshed multi-area power systems. The approach used polyhedral computation schemes and is an extension to the classic…