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GW100: A Plane Wave Perspective for Small Molecules
Maggio, Emanuele; Liu, Peitao; van Setten, Michiel J.; Kresse, Georg; Kresse, G (reprint author), Univ Vienna, Fac Phys, Sensengasse 8-12, A-1090 Vienna, Austria.; Kresse, G (reprint author), Univ Vienna, Ctr Computat Mat Sci, Sensengasse 8-12, A-1090 Vienna, Austria.
2017-02-01
Source PublicationJOURNAL OF CHEMICAL THEORY AND COMPUTATION
ISSN1549-9618
Volume13Issue:2Pages:635-648
AbstractIn 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.; 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.
description.department[maggio, emanuele ; liu, peitao ; kresse, georg] univ vienna, fac phys, sensengasse 8-12, a-1090 vienna, austria ; [maggio, emanuele ; liu, peitao ; kresse, georg] univ vienna, ctr computat mat sci, sensengasse 8-12, a-1090 vienna, austria ; [liu, peitao] chinese acad sci, inst met res, shenyang 110016, peoples r china ; [van setten, michiel j.] catholic univ louvain, inst condensed matter & nanosci, nanoscop phys, b-1348 louvain, belgium
Subject AreaChemistry, Physical ; Physics, Atomic, Molecular & Chemical
Funding OrganizationAustrian Science Fund (FWF) within the Spezialforschungsbereich Vienna Computational Materials Laboratory (SFB ViCoM) [F41]; Deutsche Forschungsgruppe Research Unit [FOR 1346]; China Scholarship Council (CSC)-FWF Scholarship Program
Indexed BySCI
Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/78308
Collection中国科学院金属研究所
Corresponding AuthorKresse, G (reprint author), Univ Vienna, Fac Phys, Sensengasse 8-12, A-1090 Vienna, Austria.; Kresse, G (reprint author), Univ Vienna, Ctr Computat Mat Sci, Sensengasse 8-12, A-1090 Vienna, Austria.
Recommended Citation
GB/T 7714
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.
APA Maggio, Emanuele,Liu, Peitao,van Setten, Michiel J.,Kresse, Georg,Kresse, G ,&Kresse, G .(2017).GW100: A Plane Wave Perspective for Small Molecules.JOURNAL OF CHEMICAL THEORY AND COMPUTATION,13(2),635-648.
MLA Maggio, Emanuele,et al."GW100: A Plane Wave Perspective for Small Molecules".JOURNAL OF CHEMICAL THEORY AND COMPUTATION 13.2(2017):635-648.
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