RVO supporting data

Supporting data for a novel optimisation approach, usind data from inexpensive exchange-correlation functionals to correct the volume estimates for more expensive methods. Output files and energy-volume data from density functional theory (DFT) calculations with VASP and FHI-aims quantum chemistry codes.

本数据集为一种新型优化方法的配套支撑数据，该方法利用廉价的交换关联泛函（exchange-correlation functionals）的数据，对计算成本更高的方法的体积估算结果进行修正。数据集包含采用VASP与FHI-aims两款量子化学计算程序完成的密度泛函理论（density functional theory, DFT）计算的输出文件与能量-体积数据。