【摘 要】
：
Quenched solid density functional theory (QSDFT) is a newly proposed DFT method, which takes into account the solid surface roughness and shows more advantages than non-local density functional theory
【机 构】
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Tsinghua University,China
【出 处】
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The 5th Sino-US joint Conference of Chemical Engineering(第五届
论文部分内容阅读
Quenched solid density functional theory (QSDFT) is a newly proposed DFT method, which takes into account the solid surface roughness and shows more advantages than non-local density functional theory.In this study, QSDFT is used to calculate N2 density profiles in carbon slit, silica cylindrical and silica spherical nano-pores.The grand potential of the system is then obtained from the density profiles.
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