A Random Batch Ewald Method for Particle Systems with Coulomb Interactions

Ewald Summation for Coulomb Interactions in a Periodic Supercell

Development and application of a particle-particle particle-mesh Ewald method for dispersion interactions.

For inhomogeneous systems with interfaces, the inclusion of long-range dispersion interactions is necessary to achieve consistency between molecular simulation calculations and experimental results. For accurate and efficient incorporation of these contributions, we have implemented a particle-particle particle-mesh Ewald solver for dispersion (r(-6)) interactions into the LAMMPS molecular dyna...

The numerical accuracy of truncated Ewald sums for periodic systems with long-range Coulomb interactions

Ewald summation is widely used to calculate electrostatic interactions in computer simulations of condensedmatter systems. We present an analysis of the errors arising from truncating the infinite realand Fourier-space lattice sums in the Ewald formulation. We derive an optimal choice for the Fourier-space cutoff given a screening parameter η. We find that the number of vectors in Fourier space...

Efficient multiple time step method for use with Ewald and particle mesh Ewald for large biomolecular systems

The particle–particle particle–mesh ~P3M! method for calculating long-range electrostatic forces in molecular simulations is modified and combined with the reversible reference system propagator algorithm ~RESPA! for treating the multiple time scale problems in the molecular dynamics of complex systems with multiple time scales and long-range forces. The resulting particle–particle particle–mes...

Gaussian wave-packet method for systems with Coulomb interactions

Gaussian wave packets (GWPs) are well suited as basis functions to describe the time evolution of arbitrary wave functions in systems with nonsingular smooth potentials. They are less so in atomic systems on account of the singular behavior of the Coulomb potential. We present a timedependent variational method that makes the use of GWPs possible in the description of propagation of quantum sta...