Open-source code for self-consistent field theory calculations of block polymer phase behavior on graphics processing...

Area of Science:

• Polymer Science
• Computational Materials Science

Background:

• Self-consistent field theory (SCFT) is crucial for predicting block polymer phase behavior.
• Existing computational methods can be time-consuming, limiting large-scale material discovery.

Purpose of the Study:

• To develop and present a significantly accelerated version of the open-source Polymer Self-Consistent Field (PSCF) code.
• To leverage graphical processing unit (GPU) parallelization for faster SCFT calculations.

Main Methods:

• Implemented massive parallelization using GPU architecture within the PSCF code.
• Benchmarked performance against the existing Fortran CPU version using double-precision calculations.
• Evaluated single-precision calculations for further speed enhancements.

Main Results:

• Achieved up to 30x faster convergence for SCFT calculations using double-precision on GPUs.
• Observed speed-up increases with larger unit cell sizes for diblock polymers.
• Single-precision calculations offered up to 60x speed-up in convergence time.

Conclusions:

• The GPU-accelerated PSCF code dramatically enhances computational efficiency for SCFT.
• This advancement democratizes access to rapid SCFT simulations for the research community.
• Facilitates accelerated discovery and design of novel block polymer materials.