Computational study of vertical ionization potentials using density functional theory and green's function methods

Ching-Han Hu, Delano P. Chong

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

Over one hundred vertical ionization potentials (VIPs) were computed using density functional theory (DFT) and Green's function (GF) based methods. The DFT approaches include the unrestricted transition state (uTS) and unrestricted diffuse ionization (uDI) approximations using the Becke88-Perdew86 exchange-correlation functional. Green's function methods include the outer-valence GF (OVGF) approach, the parametrized GF2 (pGF2), and the parametrized GF2 times screened interaction (pGW2) approximations. DFT computations of IPs using the uTS approximation was found to be nearly as accurate as those predicted using the elaborate OVGF method. The much more computationally efficient uDI approximation provides predictions of moderate accuracy and is recommended for computing IPs for larger molecules. We have observed that the average absolute deviations from a uDI calculation using poorer basis set (DZVP) and poorer geometry (AMI optimization) is only slightly larger.

Original languageEnglish
Pages (from-to)141-147
Number of pages7
JournalJournal of the Chinese Chemical Society
Volume47
Issue number1
DOIs
Publication statusPublished - 2000 Jan 1

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Ionization potential
Green's function
Ionization
Density functional theory
Set theory
Ion exchange
Molecules
Geometry

All Science Journal Classification (ASJC) codes

  • Chemistry(all)

Cite this

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abstract = "Over one hundred vertical ionization potentials (VIPs) were computed using density functional theory (DFT) and Green's function (GF) based methods. The DFT approaches include the unrestricted transition state (uTS) and unrestricted diffuse ionization (uDI) approximations using the Becke88-Perdew86 exchange-correlation functional. Green's function methods include the outer-valence GF (OVGF) approach, the parametrized GF2 (pGF2), and the parametrized GF2 times screened interaction (pGW2) approximations. DFT computations of IPs using the uTS approximation was found to be nearly as accurate as those predicted using the elaborate OVGF method. The much more computationally efficient uDI approximation provides predictions of moderate accuracy and is recommended for computing IPs for larger molecules. We have observed that the average absolute deviations from a uDI calculation using poorer basis set (DZVP) and poorer geometry (AMI optimization) is only slightly larger.",
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Computational study of vertical ionization potentials using density functional theory and green's function methods. / Hu, Ching-Han; Chong, Delano P.

In: Journal of the Chinese Chemical Society, Vol. 47, No. 1, 01.01.2000, p. 141-147.

Research output: Contribution to journalArticle

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