Scientific Achievement

  • Researchers in the Materials Project program developed a fully automated workflow that accelerates spontaneous polarization calculations to enable high-throughput screening for new ferroelectric materials

Significance and Impact

  • Resolved polarization branch ambiguities and numerical instabilities that plague existing automated polarization workflows, resulting in faster, more reliable computational screening for new ferroelectric materials

Research Details

  • Developed an automated workflow compatible with standard plane-wave density functional theory (DFT) codes
  • Benchmark results demonstrate large reductions in required DFT calculations comparable to conventional methods while maintaining accuracy

Publication Details

A.N. Poteshman, F. Ricci, J.B. Neaton, NPJ Computational Materials (2026).

DOI:10.1038/s41524-025-01955-1

Work was performed at Lawrence Berkeley National Laboratory, Argonne National Laboratory, and in part by the National Energy Research Computing Center (NERSC).