Computing the Coulomb interaction in inhomogeneous dielectric media via a local electrostatics lattice algorithm

Area of Science:

• Computational physics and chemistry
• Materials science
• Molecular dynamics simulations

Background:

• The Maggs-Rottler-Pasichnyk local approach is effective for electrostatic interactions in molecular dynamics.
• Existing methods face challenges with inhomogeneous dielectric media and global dipole moment accuracy.

Purpose of the Study:

• To extend the local approach for electrostatic interactions to inhomogeneous dielectric media.
• To correct and improve the treatment of global dipole moments and self-energy problems.
• To provide an error estimate and validate the enhanced algorithm's performance.

Main Methods:

• Adaptation of the Maggs-Rottler-Pasichnyk local approach for inhomogeneous dielectrics.
• Correction of global dipole moment calculations within the algorithm.
• Development of an error estimation for algorithm accuracy.
• Implementation of a scalable, many-core parallel algorithm.

Main Results:

• The enhanced algorithm accurately computes electrostatic interactions in inhomogeneous dielectric environments.
• Improved treatment of global dipole moments enhances simulation fidelity.
• The implementation demonstrates high scalability and performance on many-core architectures.
• Validation against theoretical predictions and alternative methods confirms accuracy.

Conclusions:

• The extended local approach provides a robust and efficient method for electrostatic interactions in complex media.
• The corrected algorithm offers improved accuracy and scalability for molecular dynamics simulations.
• This work facilitates more precise simulations of systems with inhomogeneous dielectric properties.