Electrostatic interaction energies of homogeneous cubic charge distributions

نویسنده

  • Hanno Essén
چکیده

The starting point is the problem of finding the interaction energy of two coinciding homogeneous cubic charge distributions. The brute force method of subdividing the cube into N sub-cubes and doing the sums results in slow convergence because of the Coulomb singularity. Using symmetry and algebra the Coulomb singularities can be eliminated. This leads to an accurate numerical algorithm as well as an interesting exact result relating the desired interaction energy to three other interaction energies, namely those of cubes touching each other at a face, at an edge, and at a corner, respectively. As an application a simple model illustrating Wigner crystallization is presented.

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

A Monte Carlo Study on Dose Enhancement by Homogeneous and Inhomogeneous Distributions of Gold Nanoparticles in Radiotherapy with Low Energy X-rays

Background: To enhance the dose to tumor, the use of high atomic number elements has been proposed.Objective: The aim of this study is to investigate the effect of gold nanoparticle distribution on dose enhancement in tumor when the tumor is irradiated by typical monoenergetic X-ray beams by considering homogeneous and inhomogeneous distributions of gold nanoparticles (GNPs) in the tumor.Method...

متن کامل

Calculation of electrostatic interaction energies in molecular dimers from atomic multipole moments obtained by different methods of electron density partitioning

Accurate and fast evaluation of electrostatic interactions in molecular systems is still one of the most challenging tasks in the rapidly advancing field of macromolecular chemistry, including molecular recognition, protein modeling and drug design. One of the most convenient and accurate approaches is based on a Buckingham-type approximation that uses the multipole moment expansion of molecula...

متن کامل

Calculations of Linac Photon Dose Distributions in Homogeneous Phantom Using Spline

Introduction Relative dose computation is a necessary step in radiation treatment planning. Therefore, finding an approach that is both fast and accurate seems to be necessary. The purpose of this work was to investigate the feasibility of natural cubic spline to reconstruct dose maps for linear accelerator radiation treatment fields in comparison with those of the simulation. Materials and Met...

متن کامل

DFT study of the intermolecular interaction of 3,4-dinitropyrazole (DNP) and H2O

In the present work, the sensitivity to the moisture (hygroscopisity) is studied for 3,4-dinitropyrazole (DNP) as a famous energetic molecule. All of the DNP-H2O complex systems (1-3) as well as individual molecules were optimized and bond lengths, bond angles, dihedral angles, charge transfer and stability via NBO analysis, corrected interaction energies with ZPE + BSSE and hydrogen bonds anal...

متن کامل

The ReaxFF Polarizable Reactive Force Fields for Molecular Dynamics Simulation of Ferroelectrics

We use ab initio Quantum Mechanical (QM) calculations to derive a force field that accurately describes the atomic interactions in BaTiO3 allowing, via Molecular Dynamics (MD), the simulation of thousands of atoms. A key feature of the force field (denoted ReaxFF) is that charge transfer and atomic polarization are treated self-consistently. The charge on each atom is separated into a core, des...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

عنوان ژورنال:

دوره   شماره 

صفحات  -

تاریخ انتشار 2008