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夏茉爽爽新蟲 (小有名氣)
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[求助]
請問下面這段話中使用的是什么計算方法？
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文章寫作引用時，該怎么描述這段話使用的方法？All the calculations presented in this paper were performed using theVienna ab initio simulation package (VASP) code.The instantaneouselectronic ground state was calculated by solving the Kohn–Sham equa-tion based on DFT. The periodic boundary condition was used to takecare of the periodicity of the solid. The present method used the plane-wave basis set in conjunction with the ultra-soft Vanderbilt pseudopoten-tials.The advantage of using this computationally efficient scheme isthat it permits the use of fast Fourier transform techniques. The exchangecorrelation functional was expressed within the generalized gradient ap-proximation (GGA) with the Perdew–Wang 91 functional.The Bril-louin zone sampling was restricted to the gamma point. 發(fā)自小木蟲IOS客戶端 |
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