Advanced   Register
IMR OpenIR  > 中国科学院金属研究所  > 期刊论文

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.
Appears in Collections:中国科学院金属研究所_期刊论文

Files in This Item:

There are no files associated with this item.

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.

SCI Citaion Data:
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Maggio, Emanuele]'s Articles
 [Liu, Peitao]'s Articles
 [van Setten, Michiel J.]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Maggio, Emanuele]‘s Articles
 [Liu, Peitao]‘s Articles
 [van Setten, Michiel J.]‘s Articles
Scirus search
 Similar articles in Scirus
Related Copyright Policies
Social Bookmarking
  Add to CiteULike  Add to Connotea  Add to  Add to Digg  Add to Reddit 
所有评论 (0)
内 容:
Email:  *
验证码:   刷新
标 题:
内 容:
Email:  *
验证码:   刷新

Items in IR are protected by copyright, with all rights reserved, unless otherwise indicated.



Valid XHTML 1.0!
Copyright © 2007-2018  中国科学院金属研究所  -Feedback
Powered by CSpace