GW100

Author(s)

Emanuele Maggio, Peitao Liu, Michiel J. van Setten, Georg Kresse

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.

Organisation(s)

Computational Materials Physics

External organisation(s)

Chinese Academy of Sciences (CAS), Université catholique de Louvain

Journal

Journal of Chemical Theory and Computation

Volume

13

Pages

635-648

No. of pages

14

ISSN

1549-9618

DOI

https://doi.org/10.1021/acs.jctc.6b01150

Publication date

02-2017

Peer reviewed

Yes

Austrian Fields of Science 2012

103025 Quantum mechanics, 103036 Theoretical physics, 103015 Condensed matter, 103009 Solid state physics

Keywords

ASJC Scopus subject areas

Computer Science Applications, Physical and Theoretical Chemistry

Portal url

https://ucris.univie.ac.at/portal/en/publications/gw100(419ed7ee-3408-4782-9e02-c1722195ebc9).html