Quantitative molecular orbital energies within a G0W0 approximation

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DOI	Resolve DOI: https://doi.org/10.1140/epjb/e2012-30206-0
Author	Search for: Sharifzadeh, S.; Search for: Tamblyn, I.; Search for: Doak, P.; Search for: Darancet, P. T.; Search for: Neaton, J. B.
Format	Text, Article
Abstract	Using many-body perturbation theory within a G 0 W 0 approximation, with a plane wave basis set and using a starting point based on density functional theory within the generalized gradient approximation, we explore routes for computing the ionization potential (IP), electron affinity (EA), and fundamental gap of three gas-phase molecules — benzene, thiophene, and (1,4) diamino-benzene — and compare with experiments. We examine the dependence of the IP and fundamental gap on the number of unoccupied states used to represent the dielectric function and the self energy, as well as the dielectric function plane-wave cutoff. We find that with an effective completion strategy for approximating the unoccupied subspace, and a well converged dielectric function kinetic energy cutoff, the computed IPs and EAs are in excellent quantitative agreement with available experiment (within 0.2 eV), indicating that a one-shot G 0 W 0 approach can be very accurate for calculating addition/removal energies of small organic molecules.
Publication date	2012-09-24
Publisher	Springer
In	The European Physical Journal B 85, no. 9.
Language	English
Peer reviewed	Yes
NRC publication	This is a non-NRC publication "Non-NRC publications" are publications authored by NRC employees prior to their employment by NRC.
NPARC number	23003160
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Record identifier	7ea12fa5-2966-46ad-b0db-0ad003ec878b
Record created	2018-05-03
Record modified	2020-06-03

Date modified:: 2024-09-16