Ewald summation technique for interaction site models of polar fluids
نویسندگان
چکیده
منابع مشابه
2d-periodic Ewald Summation
In this paper we develop new fast Fourier-based methods for the Coulomb problem. We combine the Ewald summation formulas and the fast summation approach based on the nonequispaced fast Fourier transform (NFFT) in order to develop efficient methods for calculating the Coulomb energies as well as the acting forces in charged particle systems subject to mixed periodic boundary conditions. Therewit...
متن کاملFast Ewald summation for Stokesian particle suspensions
We present a numerical method for suspensions of spheroids of arbitrary aspect ratio which sediment under gravity. The method is based on a periodized boundary integral formulation using the Stokes double layer potential. The resulting discrete system is solved iteratively using GMRES accelerated by the spectral Ewald (SE) method, which reduces the computational complexity to O(N logN), where N...
متن کاملAn Improved ISM Equation of State for Polar Fluids
We developed an equation of state (EOS) by Ihm, Song, and Mason (ISM) for polar fluids. The model consists of four parameters, namely, the second virial coefficient, an effective van der Waals co-volume, a scaling factor, and the reduced dipole moment. The second virial coefficient is calculated from a correlation that uses the heat of vaporization, and the liquid density at the normal boiling ...
متن کاملDistributed P trticle-Mesh Ewald: A Parallel Ewald Summation Method
The Distributed Particle-Mesh Ewald method (DPME) is a parallel Ewald summation method that is based on the O(NlogN) PME method for evaluating the electrostatic interactions of a periodic particle system, where N is the number of particles in the unit cell. We present three implementations of the DPME method which are evaluated on a network of workstations and the Cray T3D. The performance of t...
متن کاملAn Ewald summation based multipole method
~assuming the simulation box is cubic!, where qi and ri are the charge and position of particle i, L is the size of the simulation box, n5(n1 ,n2 ,n3), and the prime indicates that the i5 j terms are omitted when n50. The Ewald summation method has been widely used to handle the lattice sum in Eq. ~1!. In the method, the above-mentioned conditionally convergent series is written as a sum of a c...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Computer Physics Communications
سال: 1997
ISSN: 0010-4655
DOI: 10.1016/s0010-4655(97)00109-4