由于计算成本较低,开发了各种DFT泛函,并通过最高占据态和最低未占据态之间KS能量特征值的差异来评估能带隙。 然而,现在人们普遍认识到,使用局部密度近似(LDA)或广义梯度近似(GGA)泛函的标准DFT计算往往低估了30-100%范围内半导体化合物和绝缘体的带隙,这是由于离域误差和导数不连续的固有缺陷。为了提高带隙的预测...
GGA functionalWe review the performance of the PBEint generalized gradient approximation functional (Fabiano et al., Phys. Rev. B 2010, 82, 113104) recently proposed to improve the description of hybrid interfaces, and we introduce its one-parameter hybrid form (hPBEint). We consider different ...
Della Sala.Erratum: Testing the broad applicability of the PBEint GGA functional and its one‐parameter hybrid form[J]. Int. J. Quantum Chem. .2013(10)E. Fabiano, L. A. Constantin, F. Della Sala, Testing the broad applicability of the PBEint GGA functional and its one-parameter hybrid...
ISTART = 1 (Read existing wavefunction, if there) ICHARG = 11 (Non-self-consistent: GGA/LDA band structures) ISPIN = 1 (Non-Spin polarised DFT) # Exchange correlation functional: GGA = PE (PBEsol exchange-correlation #PE:PBE;91:PW91;RP:RPBE;AM:AM05;PS:PBEsol) # Accuracy controls: LRE...
文献是这么说的 DFT-D2 is adopted in this work, where the potential is described via a simple pairwise force field and is optimized for popular DFT functionals。 按照文献的步骤:the generalized gradient approximation (GGA) with the Perdew–Burke–Ernzerhof (PBE) functional as implemented in ...
GGA泛函系统地低估了Kohn−Sham带隙(与实验确定的值相比),而Hartree−Fock(HF)方法系统地高估了它们。因此,Heyd等人[1]已经开发了混合泛函,它使用精确的非局部HF交换(Ex-HF)和GGA交换泛函(Ex-GGA)的混合物来描述交换。混合泛函通常对带隙给出相当准确的预测,从而产生更准确的总能量和几何结构。
generalizedgradientapproximation GGA.Thefunctionals weuseincludethePerdew-Wang-91functional 2 PW91,the Perdew-Burke-Ernzerhof PBEfunctional, 13 andtherevised PBEfunctionalwithoneparameter, ,changedfrom0.804 to1.245 revPBEasproposedbyZhangandYang. 14 These threefunctionalshavebeenreportedtogivesimilarvalues forth...
我的意思并非B88一定是最优的，但是PW91必然会出现类似LDA这样的问题。就经验上来说，固体方面的计算GG...
- Perdew-Burke-Ernzerhof(PBE)泛函是一种常用的广义梯度近似(GGA)泛函,由Perdew等人在1996年提出。 2. **PBE泛函的原理**: - PBE泛函基于量子力学和统计力学的原理,考虑了电子密度的梯度和均匀电子气的极限行为。 - 它通过优化参数来平衡不同体系下的计算精度和效率。 3. **特点**: - 能够较好地描述固体...
A comparative study of the structural, electronic, and optical properties of Ca3SbCl3 halide perovskite using DFT-GGA and HSE06 functional for photovoltaic applications Article 14 December 2024 Study of physical properties of Cs2TlGaX6 (X = Cl, Br) halide perovskites via HSE-06 hybrid tec...