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题名: GW100: A Plane Wave Perspective for Small Molecules
作者: Maggio, Emanuele;  Liu, Peitao;  van Setten, Michiel J.;  Kresse, Georg
发表日期: 2017-2-1
摘要: In a recent work, van Setten and co-workers have presented a carefully converged G(0)W(0) study of 100 closed shell molecules [J. Chem. Theory Comput. 2015, 11, 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.
刊名: JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Appears in Collections:中国科学院金属研究所_期刊论文

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Recommended Citation:
Maggio, Emanuele,Liu, Peitao,van Setten, Michiel J.,et al. Gw100: A Plane Wave Perspective For Small Molecules[J]. Journal Of Chemical Theory And Computation,2017,13(2):635-648.

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