GGA+U是近年来在第一原理计算领域中广泛使用的一种方法。它是从密度泛函理论(DFT)中发展而来的,旨在修正DFT在描述强关联体系时的局限性。本文将介绍GGA+U的原理及其在实际计算中的应用。 GGA+U方法的核心是将一种赝势(pseudo-potential)算法与LDA/GGA(局域密度近似/广义梯度近似)泛函相结合。其中,赝势算法是一种...
3、当然，DFT+U的U确实只是一种近似的修正方式，考察相对能量会比总能更有效一些。同时，无论是U本身...
In summary, structural, electronic, spins effect, magnetic moment and magnetic properties have been investigated using FP-LAPW method within both DFT and DFT+U descriptions. The exchange and correlation potential are introduced by GGA and GGA+U approaches with comparative analysis. From current results...
Based on first-principles calculation the change of magnetic configurations and electronic structure of perovskite oxide BaFeO3 is investigated by introducing a new potential energy function which has been determined via the density functional theory basis with U-Hubbard Hamiltonian (DFT+U). The exchang...
构型优化做了DFT+U算声子频率显然要加，GGA+U的Hamiltonian和GGA是不一样的，这样两者的势能面也很可能...
Calibration of the DFT/GGA+U Method for Determination of Reduction Energies for Transition and Rare Earth Metal Oxides of Ti, V, Mo, and Ce Journal of Chemical Theory & ComputationLutfalla, S.; Shapovalov, V.; Bell, A. T. Calibration of the DFT/GGA+U Method for Determination of ...
有一种说法是DFT+U是较为粗糙的HSE,从原理上理解,U值可能就是修正了电子的交换关联,使得把所有由局域电子引起的交换关联全都搞在一个值。在我进行GW+U计算时报了反复考虑多体修正问题的一个提示,这需要再梳理一下GW的相关知识,在于自能修正,应该是通过线性响应来说明。在DFT的基础之上,计算屏蔽W以及格林函数,...
DFT-D是用来近似模拟范德华力的，多用于处理分子间或吸附的非定域力。而LDA+U则是对于校正d或f层强...
DFT at the GGA, GGA+U and hybrid functional levels were used to investigate thousands of different Al and Fe3+configurations of MgSiO3–FeAlO3(MS–FA) and ... CE Mohn,RG Tr?Nnes - 《Earth & Planetary Science Letters》 被引量: 8发表: 2016年 Mg_3Ce点缺陷和Mg_2Si位错的研究 N模型...
1、是否设置初始磁矩？不设置开自旋极化默认全是1，如果体系也可能因为初猜初猜问题再加上DFT+U引起铁...