必应词典为您提供DFT-GGA的释义,网络释义: 密度泛函理论;广义梯度密度泛函理论;密度泛函理论广义梯度近似;
1) DFT-GGA DFT-GGA 1. The co-adsorption of CO2 and HCOO on Cu(100)surface was studied by the first-principleDFT-GGAcalculations. 采用广义梯度近似(GGA)的密度泛函理论(DFT)(DFT-GGA)并结合平板模型,研究了CO2在HCOO修饰Cu(100)表面的吸附行为。
DFT - GGA calculations of magnetic, elastic, thermodynamic and thermoelectric properties of Co_2YAl (Y = Ti, V) full Heusler alloy systemsCobalt-based Heusler alloysFirst principles calculationsHalf metallic ferromagnetismElastic related parametersThermodynamic properties...
Here we investigate whether well-known DFT-GGA errors in predicting the chemisorption energy ($E_{\rm chem}$) of CO on transition metal surfaces manifest in analogous NO chemisorption systems. To verify the occurrence of DFT-GGA overestimation of the bac
Vasić, D., Ristanović, Z., Pašti, I.et al.Systematic DFT-GGA study of hydrogen adsorption on transition metals.Russ. J. Phys. Chem.85, 2373–2379 (2011). https://doi.org/10.1134/S0036024411130334 Download citation Received14 December 2010 ...
各位大师们，有谁能给我讲解一下DFT-GGA的内容，我是新生一枚，希望大家能够多多帮忙 ...
各位大师们，有谁能给我讲解一下DFT-GGA的内容，我是新生一枚，希望大家能够多多帮忙 ...
Pressure induced band-gap tuning in KNbO3for piezoelectric applications: Quantum DFT-GGA approach Chinese Journal of Physics Volume 56, Issue 4,August 2018, Pages 1481-1487 Purchase options Academic and personalFor academic or personal use only. ...
那怎么办,听说DFT+U也可以改善带隙计算结果,可以用吗?不可以,首先+U对带隙计算的改善来自于对GGA强相关作用描述差的改善,带隙变得更好只是加入了一个额外能量的副作用,其次给Si这样的主族元素+U,等着被审稿人骂吗。这里就引入一下metaGGA吧,metaGGA在GGA-PBE考虑电荷密度梯度的基础上,加入了动能密度项,在...
eQE can now employ nonlocal functionals as well as meta-GGA functionals for these energy terms. Additional comments: Url of stable release http://eqe.rutgers.edu Introduction Kohn–Sham density functional theory (KS-DFT) [1], [2] is the most widely used approach for ab initio electronic ...