汪老师

您好，抱歉再次打扰您。之前我有一篇文章利用PWmat计算了量子点与TiO2之间电子空穴复合速率。现收到审稿人关于PWmat软件的一个问题：“PWmat is a wonderful code for large systems, however, similar as orbital-free DFT, it may have some problems treating the anisotropic systems.I strongly suggest the authors used the well-known DFT codes like CP2K to recalculate the coupling constant by the wavefunctions as benchmark. " 我想请教一下您PWmat软件在计算这种各向异性的结构时，是否有采取什么处理避免审稿人说的这些问题呢？期待您的回复。

Reply：

I suggest you can answer the referee's question in the following way: "PWmat is a plane wave pseudopotential code solving the Kohn-Sham equation, it is not orbital-free DFT code. The solution of PWmat is almost identical to that of quantum expression when the same pseudopotentials (e.g., the SG15 pseudopotential) are used (differ only by a few meV due to different numerical truncation on Ecut and 1D integration etc), and it is also very close to the VASP result even if different pseudopotentials are used. There are many such comparisons on the www.pwmat.com website. Several hundred papers have been published using PWmat and its predecessor PEtot code. PWmat is fast, not because it has some approximations like the orbital free DFT or even the atomic orbital codes. Instead it is fast due to the implementation on GPU and well tested algorithm. There is not a single case showing the PWmat code result is not reliable. It can certainly deal with problems of anisotropy as well as heterostructure interface. The plane wave code is regarded as the most reliable DFT code. In terms of accuracy, PWmat is on par with VASP, Quantum Expresso, ab initio, CASTEP etc. There are many previous works using PWmat to deal with heterostructure (e.g., calculating c-Si/a-SiO2 interface), and yielding excellent results compared with experiment. Besides, PWmat is definitiely more reliable than atomic orbital or Gaussian based code like CP2K, where orbital overlap lead Pulay force problem exist. In short, there is no need to compare our PWmat result with codes like CP2K. If the referee is not familiar with PWmat, he/she can check the website www.pwmat.com, there are many information and comparison with other codes.