Linearly scaling computation of ddPCM solvation energy and forces using the fast multipole method

Area of Science:

• Computational Chemistry
• Theoretical Chemistry
• Quantum Chemistry

Background:

• The polarizable continuum model (PCM) is crucial for simulating solvation effects.
• The domain decomposition PCM (ddPCM) approach faces computational challenges due to quadratic scaling.
• Efficient calculation of solvation energy and forces is vital for molecular modeling.

Purpose of the Study:

• To develop the first linear scaling implementation of the ddPCM approach.
• To enhance the computational efficiency of solvation energy and force calculations.
• To enable accurate simulations of larger and more complex molecular systems.

Main Methods:

• Implementation of a linear scaling approach for ddPCM.
• Utilizing the fast multipole method (FMM) with spherical harmonics.
• Employing non-uniform FMM with recursive inertial bisection for clusterization.

Main Results:

• Achieved asymptotically linear scaling for ddPCM calculations.
• Demonstrated the accuracy of the new implementation through numerical tests.
• Significantly reduced computational complexity compared to traditional methods.

Conclusions:

• The proposed linear scaling ddPCM implementation offers a significant computational advantage.
• This method enables more efficient and accurate studies of solvation phenomena.
• The approach is suitable for large-scale molecular simulations in computational chemistry.