Ab Initio Bulk Free Energy Surface of Proper Ferroelectrics

Author(s): Pinchen Xie, Yixiao Chen, Xinyu Xu, Zhi Yao, Weinan E, and Roberto Car Through a combination of first-principles techniques, neural network models, and metadynamics simulations accurate free energy surfaces of ferroic materials can now be obtained without an a priori ansatz of the polynomial-based energy model. [Phys. Rev. Lett. 136, 056801] Published Wed Feb 04, 2026