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www.msc.psu.eduMethods • Ab i itiAb initio quanthit thdtum chemistry methods • Density functional theory (DFT) methods • Semi-empirical quantum chemistry method • Molecular mechanics method • Specially treatment for periodic boundary condition • Plane waves implementati瀏覽：735 -
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en.m.wikipedia.orgGeneralized gradient approximations (GGA) are still local but also take into account the gradient of the density at the ...瀏覽：756
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日期：2024-07-24
However an underestimation in Band gap values often associated with LDA and
GGA approximations may lead to false ......
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日期：2024-07-23
Exchange-correlation energy: From LDA to GGA and beyond....
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日期：2024-07-21
10 Jul 1998 ... Generalized gradient approximations (GGA's) go beyond the LDA and LSD
descriptions by including ......
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日期：2024-07-24
Generalised gradient approximations – GGA's .... LDA rr r d. E xc xc. )()(. )( ∫=ερ
ρ. ))((r ρε ε xc xc. = GGA (generalized ......
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日期：2024-07-18
5.1 LDA approximation. ..... GGA's and hybrid approximations has reduced the
LDA errors of atomization energies of....
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日期：2024-07-18
So you might use an LDA or GGA if you have limited computational resources or
a large number of ......
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日期：2024-07-24
LDA 與GGA. LDA 的成功與缺點. LDA 說起來是一個相對簡單且簡化的近似，然而它
在預測晶體材料的機械結構（如晶格 ......
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日期：2024-07-19
The Exchange Correlation Energy: LDA and GGA. The last remaining piece of
the puzzle is the exchange correlation ......
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