在一个文献上看到结构优化时要考虑vdw，有没有虫友有相关经验呢？发自小木虫Android客户端 ...
计算层状材料时 考虑 SOC + VDW optB88-vdW functional 时 ，计算时提示vdW-DF calculation: ...
We perform high-throughput density functional theory (DFT) calculations for optoelectronic properties (electronic bandgap and frequency dependent dielectric function) using the OptB88vdW functional (OPT) and the Tran-Blaha modified Becke Johnson potential (MBJ). This data is distributed publicly through ...
在一个文献上看到结构优化时要考虑vdw，有没有虫友有相关经验呢？发自小木虫Android客户端 ...