Harmonic surface mapping algorithm for molecular dynamics simulations of particle systems with planar dielectric interfaces

• Published in: The Journal of chemical physics Vol. 152; no. 13; pp. 134109 - 134117
• Main Authors: Liang, Jiuyang, Yuan, Jiaxing, Luijten, Erik, Xu, Zhenli
• Format: Journal Article
• Language: English
• Published: United States American Institute of Physics 07.04.2020
• Subjects: Algorithms; Boundary conditions; Charged particles; Complexity; Computer simulation; Dielectrics; Dirichlet problem; Mapping; Molecular dynamics; Multipoles; Series expansion; Spherical harmonics; Thermal expansion
• ISSN: 0021-9606; 1089-7690; 1089-7690
• DOI: 10.1063/5.0003293

We have developed an accurate and efficient method for molecular dynamics simulations of charged particles confined by planar dielectric interfaces. The algorithm combines the image-charge method for near field with the harmonic surface mapping, which converts the contribution of infinite far-field charges into a finite number of charges on an auxiliary spherical surface. We approximate the electrostatic potential of far-field charges via spherical harmonic expansion and determine the coefficients by fitting the Dirichlet-to-Neumann boundary condition, which only requires the potential within the simulation cell. Instead of performing the direct evaluation of spherical harmonic series expansion, we use Green’s second identity to transform the series expansion into a spherical integral, which can be accurately represented by discrete charges on the sphere. Therefore, the fast multipole method can be readily employed to sum over all charges within and on the sphere, achieving truly linear O(N) complexity. Our algorithm can be applied to a broad range of charged complex fluids under dielectric confinement.