对比DFT计算与DeepH预测物理量,测试DeepH通用材料模型 (IMAGE) Science China Press Caption 在代表性的测试材料上, DFT计算与DeepH预测的能带结构与电极化率χ(ω)的对比结果。四个代表性材料分别对应误差约为20%,40%,60%,80%分位的结构,插图显示了相应的材料结构。 Credit ©《中国科学》杂志社 Usage Restrictions Use with credit. License Original content Disclaimer: AAAS and EurekAlert! are not responsible for the accuracy of news releases posted to EurekAlert! by contributing institutions or for the use of any information through the EurekAlert system.