DFT 论文综述笔记

文章目录

1. 1. Limitations of standard DFT include
2. 2. However, methods for overcoming these limitations

最近在申请，主要感兴趣的方向在凝聚态计算物理/计算化学/计算材料科学。申请季写文书很头疼，要写自己的研究兴趣，所以把之前看的DFT论文综述翻出来，看看该怎么写自己想做的方向。

Limitations of standard DFT include

1. the small system size (today’s computers and DFT codes can routinely tackle periodic unit cells containing approximately 1,000 atoms or fewer)
2. difficulty in modelling weak (that is, van der Waals) interactions
3. dynamics over long time periods and properties that are not ground state (that is, finite temperatures or excited states).

However, methods for overcoming these limitations

1. larger systems can be tackled by the linear scaling approach
2. finite-temperature effects can be addressed through lattice dynamics and cluster expansion
3. electronic excitations can be modelled using time-dependent DFT
4. the GW method and the Bethe–Salpeter technique, and several approaches can model van der Waals interactions

improve the accuracy of calculations by developing more complex functionals.
据说开发更复杂的泛函很难，这个就放弃了吧。