An N⋅log(N) method for evaluating electrostatic energies and forces of large periodic systems is presented. The method is based on interpolation of the reciprocal space Ewald sums and evaluation of the resulting convolutions using fast Fourier transforms. Timings and accuracies are presented for three large crystalline ionic systems
The computation of the Coulomb potentials and forces in charged particle systems under 3d-periodic b...
The electrostatic potential and energy of point charges in a real crystal, in the presence of therma...
Computer simulations of complex particle systems play an increasingly important role across a broad ...
The appropriate treatment of long-range Coulombic forces is an area of great interest in the biomole...
Ewald summation is widely used to calculate electrostatic interactions in computer simulations of co...
Abstract: A method is presented for the efficient evaluation of long-range electrostatic forces in c...
In this work, we develop the accurate error estimates for three state-of-art algorithms of long-rang...
Articles you may be interested in The conventional Ewald expression for the electrostatic energy and...
To evaluate electrostatics interactions, Molecular dynamics (MD) simulations rely on Particle Mesh E...
A unified treatment for the fast and spectrally accurate evaluation of electrostatic potentials with...
This paper describes the implementation of a method for computing the Coulombic interaction in a per...
Electrostatic interactions in molecular simulations are usually evaluated by employing the Ewald sum...
A new method for Ewald summation in planar/slablike geometry, i.e. systems where periodicity applies...
This thesis deals with fast and efficient methods for electrostatic calculations with application in...
The computation of the Coulomb potentials and forces in charged particle systems under 3d-periodic b...
The computation of the Coulomb potentials and forces in charged particle systems under 3d-periodic b...
The electrostatic potential and energy of point charges in a real crystal, in the presence of therma...
Computer simulations of complex particle systems play an increasingly important role across a broad ...
The appropriate treatment of long-range Coulombic forces is an area of great interest in the biomole...
Ewald summation is widely used to calculate electrostatic interactions in computer simulations of co...
Abstract: A method is presented for the efficient evaluation of long-range electrostatic forces in c...
In this work, we develop the accurate error estimates for three state-of-art algorithms of long-rang...
Articles you may be interested in The conventional Ewald expression for the electrostatic energy and...
To evaluate electrostatics interactions, Molecular dynamics (MD) simulations rely on Particle Mesh E...
A unified treatment for the fast and spectrally accurate evaluation of electrostatic potentials with...
This paper describes the implementation of a method for computing the Coulombic interaction in a per...
Electrostatic interactions in molecular simulations are usually evaluated by employing the Ewald sum...
A new method for Ewald summation in planar/slablike geometry, i.e. systems where periodicity applies...
This thesis deals with fast and efficient methods for electrostatic calculations with application in...
The computation of the Coulomb potentials and forces in charged particle systems under 3d-periodic b...
The computation of the Coulomb potentials and forces in charged particle systems under 3d-periodic b...
The electrostatic potential and energy of point charges in a real crystal, in the presence of therma...
Computer simulations of complex particle systems play an increasingly important role across a broad ...
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