meta-GGAs、杂化泛函、GW近似和DFT+ 动态平均场理论(DMFT)等被统称为“beyond-DFT”的方法,且在理解固体材料方面得到广泛应用。Beyond-DFT通常应用于开壳d电子系统,可以对DFT的进行定性校正,但人们对这些方法在中等强度关联固体上的适用性知之甚少。特别是DFT + eDMFT方法,在描述局域d和f电子系统的电子结构...
DMFT现阶段是解Hubbard 模型，类似于静态平均场理论解伊辛模型，需要用到QMC方法，这个很耗时间的。而且D...
量子蒙特卡洛(quantum Monte Carlo，QMC)方法是研究强关联多体问题的一种十分具有说服力的数值模拟方法，...
In particular, we provide a library mode for computing the DMFT density matrix. This library can be linked and then internally called from any DFT package, assuming that a set of localized orbitals can be generated in the correlated subspace. The existence of this library allows developers of ...
DFT介绍
DMFTwDFT-project/DMFTwDFTPublic NotificationsYou must be signed in to change notification settings Fork13 Star50 master BranchesTags Code Folders and files Name Last commit message Last commit date Latest commit uthpalaherath Updated countDMFT.py to find non-integer folders ...
从密度泛函理论的量子方程出发,可以利用基于DFT的微扰理论和多体格林函数(GW和DMFT)等高级计算方法。ABINIT可以计算任何化学成分的分子、纳米结构和固体,并提供几个完整、可靠的模守恒以及PAW势,同时其势函数还可以用软件atompaw与QE的势函数进行转换。下面,笔者简单介绍一下其安装和使用过程。
The role of the interface is investigated through DFT+DMFT simulations of LaVO$_3$/SrTiO$_3$ heterostructures with varying superlattice periodicities and substrate terminations. Our aim is to assess whether the metallicity observed at the LaVO$_3$/SrTiO$_3$ interface could be driven by pure ...
We study the effect of this additional band on the Mott MIT using a combination of density functional theory and dynamical mean-field theory (DFT+DMFT), employing a minimal correlated subspace consisting of effective Ti-t2g orbitals plus an additional Wannier function centered on the vacancy site...
S. Biermann, Electronic structure of transition metal compounds: DFT-DMFT approach, in: K.H.J. Buschow, R.W. Cahn, M.C. Flemings, B. Ilschner (print), E.J. Kramer, S. Mahajan, P. Veyssiere (updates) (Eds.), Encyclopedia of Materials: Science and Technology, Elsevier, Oxford, ...