PSCF+: An Extended and Improved Open-Source Software Package for Polymer Self-Consistent Field Calculations

He, Juntong [Colorado State University, Fort Collins, CO (United States); South China University of Technology, Guangdong Province (China)]; Wang, Qiang [Colorado State University, Fort Collins, CO (United States)] (ORCID:0000000164569288)

doi:10.1021/acs.jctc.5c01171

DOE OSTI · 3028352

PSCF+: An Extended and Improved Open-Source Software Package for Polymer Self-Consistent Field Calculations

He, Juntong [Colorado State University, Fort Collins, CO (United States); South China University of Technology, Guangdong Province (China)]·Wang, Qiang [Colorado State University, Fort Collins, CO (United States)] (ORCID:0000000164569288)

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Abstract

This work introduces PSCF+, a freely available open‑source software tool for modeling how block copolymers self‑assemble into ordered nanoscale structures. The software allows researchers to study a wide range of polymer models and interaction types, making it possible to directly compare theoretical predictions with molecular and simulation‑based studies in a consistent way. PSCF+ incorporates several recently developed numerical methods that significantly reduce computer memory requirements and speed up calculations, enabling efficient use of modern GPU hardware. Here, it also provides automated tools to calculate free‑energy landscapes and phase boundaries, which are essential for understanding and predicting material behavior. Together, these advances make PSCF+ a powerful and flexible platform for studying polymer self‑assembly and support the design of new polymeric materials for scientific and technological applications.

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Chemical calculations Circuits Copolymers Fourier transforms Molecular modeling Polymers Self organization

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He, Juntong [Colorado State University, Fort Collins, CO (United States); South China University of Technology, Guangdong Province (China)], Wang, Qiang [Colorado State University, Fort Collins, CO (United States)] (ORCID:0000000164569288). 2025-09-15. PSCF+: An Extended and Improved Open-Source Software Package for Polymer Self-Consistent Field Calculations. https://doi.org/10.1021/acs.jctc.5c01171

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