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;
Our recent first principles calculations of ethylene (C_2H_4) and ethynyl (C_2H) adsorbed on Pd(110) surface are reviewed. Adsorption site of C_2H_4 at high coverage, intermolecular interaction of C_2H_4 at low coverage, and the bright and dark spots observed in STM image of C_2H ...
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 Published09 December 2011 Issue DateDecember 2011 DOIhttps://doi.org/10.1134/S...
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 ...
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...
众所周知，DFT-GGA优化计算结果中晶格常数往往偏大，而禁带宽度大大偏小。计算的时候设置的精度越高，...
如果你勾选了LDA+U的话，那么你的计算就属于LSDA+U方法，这种方法的话需要考虑自旋的，但是你只是研究...
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 ...
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。