ArXiv · 2026
Born effective charges (BEC) link atomic displacements to polarization, connecting lattice vibrations to dielectric response and infrared activity. We present ZStar, an open-source Python toolkit that automates calculations of polarization, BEC, phonons, static and frequency-dependent dielectric response, and infrared and Raman spectra. ZStar supports calculations across all dimensionalities, including bulk crystals, two-dimensional materials, one-dimensional structures, and molecules, through an integrated workflow spanning input preparation, execution, and response analysis. Berry-phase polarization and real-space dipoles describe responses along periodic and open directions, respectively. Our unified, symmetry-adapted finite-displacement framework jointly determines BEC and zone-center force constants from the same calculations, improving computational efficiency while preserving numerical accuracy. Reusing the electronic Hamiltonian in the ABACUS+PYATB route enables Raman calculations without additional self-consistent calculations. Reproducible examples and a packaged agent skill support conventional and agent-assisted use. ZStar enables efficient, automated exploration of polarization, BEC, dielectric response, and vibrational spectra across all dimensionalities.
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