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20242026

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cond-mat.mtrl-sci2025

Ab Initio bulk free energy surface of proper ferroelectrics

Pinchen Xie, Yixiao Chen, Xinyu Xu +3

We report a systematic and accurate approach for deriving the bulk free energy surface (FES), a function of temperature, polarization, and strain, from the first-principles density…

cond-mat.mtrl-sci2025

Thermal disorder and phonon softening in the ferroelectric phase transition of lead titanate

Pinchen Xie, Yixiao Chen, Weinan E +1

We report a molecular dynamics study of ab initio quality of the ferroelectric phase transition in crystalline PbTiO3. We model anharmonicity accurately in terms of potential energ…

cond-mat.mtrl-sci2024

Deep learning tight-binding approach for large-scale electronic simulations at finite temperatures with $ab$ $ini t i o$ accuracy

Qiangqiang Gu, Zhanghao Zhouyin, Shishir Kumar Pandey +3

Simulating electronic behavior in materials and devices with realistic large system sizes remains a formidable task within the $ab$ $ini t i o$ framework due to its computational inte…

Ab Initio bulk free energy surface of proper ferroelectrics

Thermal disorder and phonon softening in the ferroelectric phase transition of lead titanate

Deep learning tight-binding approach for large-scale electronic simulations at finite temperatures with ab initio accuracy

Deep learning tight-binding approach for large-scale electronic simulations at finite temperatures with $ab$ $ini t i o$ accuracy