Tools for Block Polymer Materials Discovery

Implementing the Materials Genome Initiative-inspired approach for block polymer materials discovery employed by the PIs requires the availability of fast computational software for computing block polymer phase behavior. As part of this project, the PIs have developed a version of the Polymer Self-Consistent Field (PSCF) software package that incorporates GPU acceleration. This new version of the PSCF software package, currently the only open-source code for solving the self-consistent field theory (SCFT) equations for block polymers, achieves up to a 60x improvement in speed over the previous CPU-based code. The faster code is especially useful for solving inverse problems for materials discovery, which typically require many SCFT solutions to locate a new material.

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