GW100: A Plane Wave Perspective for Small Molecules

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• 作者：Emanuele Maggio ; Peitao Liu ; Michiel J. van Setten ; Georg Kresse
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2017
• 出版时间：February 14, 2017
• 年：2017
• 卷：13
• 期：2
• 页码：635-648
• 全文大小：375K
• ISSN：1549-9626

文摘

In a recent work, van Setten and co-workers have presented a carefully converged G₀W₀ study of 100 closed shell molecules [ J. Chem. Theory Comput.mlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:ACS="http://namespace.acs.org/2008/acs" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xml:space="preserve"> 2015mlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:ACS="http://namespace.acs.org/2008/acs" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xml:space="preserve">, m>11m>mlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:ACS="http://namespace.acs.org/2008/acs" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xml:space="preserve">, 5665−5687]. For two different codes they found excellent agreement to within a few 10 meV if identical Gaussian basis sets were used. We inspect the same set of molecules using the projector augmented wave method and the Vienna ab initio simulation package (VASP). For the ionization potential, the basis set extrapolated plane wave results agree very well with the Gaussian basis sets, often reaching better than 50 meV agreement. In order to achieve this agreement, we correct for finite basis set errors as well as errors introduced by periodically repeated images. For positive electron affinities differences between Gaussian basis sets and VASP are slightly larger. We attribute this to larger basis set extrapolation errors for the Gaussian basis sets. For quasi particle (QP) resonances above the vacuum level, differences between VASP and Gaussian basis sets are, however, found to be substantial. This is tentatively explained by insufficient basis set convergence of the Gaussian type orbital calculations as exemplified for selected test cases.