Hybrid-Quantum Dynamics Analysis: a zero-base framework for ferroelectric phase transitions in PbTiO3, coupling VASP DFT baselines with ab initio molecular dynamics and DeepMD potentials, plus finite-size scaling to extrapolate the transition temperature.
python dft molecular-dynamics vasp perovskite computational-materials ferroelectrics phase-transitions deepmd finite-size-scaling machine-learning-potentials pbtio3
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Updated
Feb 14, 2026 - Python