| 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 Publication | JOURNAL OF CHEMICAL THEORY AND COMPUTATION
 |
| ISSN | 1549-9618 |
| Volume | 13Issue:2Pages:635-648 |
| Abstract | 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.; 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 Area | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
| Funding Organization | Austrian 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 By | SCI |
| Language | 英语 |
| WOS ID | WOS:000394924000022 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/78308 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | 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. |
| 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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