最近在申請(qǐng)揍拆，主要感興趣的方向在凝聚態(tài)計(jì)算物理/計(jì)算化學(xué)/計(jì)算材料科學(xué)芽淡。申請(qǐng)季寫(xiě)文書(shū)很頭疼，要寫(xiě)自己的研究興趣择示，所以把之前看的DFT論文綜述翻出來(lái)束凑，看看該怎么寫(xiě)自己想做的方向。
Limitations of standard DFT include
- the small system size (today’s computers and DFT codes can routinely tackle periodic unit cells containing approximately 1,000 atoms or fewer)
- difficulty in modelling weak (that is, van der Waals) interactions
- 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
- larger systems can be tackled by the linear scaling approach
- finite-temperature effects can be addressed through lattice dynamics and cluster expansion
- electronic excitations can be modelled using time-dependent DFT
- 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.
據(jù)說(shuō)開(kāi)發(fā)更復(fù)雜的泛函很難栅盲，這個(gè)就放棄了吧汪诉。
