ORCID Profile
0000-0001-9617-1143
Current Organisations
University of Oslo
,
University of Nottingham
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Publisher: American Chemical Society (ACS)
Date: 30-05-2022
Publisher: Royal Society of Chemistry (RSC)
Date: 2022
DOI: 10.1039/D2CP02827A
Abstract: In this paper, the history, present status, and future of density-functional theory (DFT) is informally reviewed and discussed by 70 workers in the field, including molecular scientists, materials scientists, method developers and practitioners.
Publisher: Royal Society of Chemistry (RSC)
Date: 2020
DOI: 10.1039/D0FD90026E
Publisher: American Chemical Society (ACS)
Date: 17-06-2022
DOI: 10.26434/CHEMRXIV-2022-13J2V
Abstract: In this paper, the history, present status, and future of density-functional theory (DFT) is informally reviewed and discussed by 70 workers in the field, including molecular scientists, materials scientists, method developers and practitioners. The format of the paper is that of a roundtable discussion, in which the participants express and exchange views on DFT in the form of 300 in idual contributions, formulated as responses to a preset list of 26 questions. Supported by a bibliography of 776 entries, the paper represents a broad snapshot of DFT, anno 2022.
Publisher: AIP Publishing
Date: 15-08-2008
DOI: 10.1063/1.2969104
Abstract: The performance of several density-functional theory (DFT) methods for the calculation of current densities induced by a uniform magnetic field is examined. Calculations are performed using the BLYP and KT3 generalized-gradient approximations, together with the B3LYP hybrid functional. For the latter, both conventional and optimized effective potential (OEP) approaches are used. Results are also determined from coupled-cluster singles-and-doubles (CCSD) electron densities by a DFT constrained search procedure using the approach of Wu and Yang (WY). The current densities are calculated within the CTOCD-DZ2 distributed origin approach. Comparisons are made with results from Hartree-Fock (HF) theory. Several small molecules for which correlation is known to be especially important in the calculation of magnetic response properties are considered—namely, O3, CO, PN, and H2CO. As ex les of aromatic and antiaromatic systems, benzene and planarized cyclooctatetraene molecules are considered, with specific attention paid to the ring current phenomenon and its Kohn-Sham orbital origin. Finally, the o-benzyne molecule is considered as a computationally challenging case. The HF and DFT induced current maps show qualitative differences, while among the DFT methods the maps show a similar qualitative structure. To assess quantitative differences in the calculated current densities with different methods, the maximal moduli of the induced current densities are compared and integration of the current densities to yield shielding constants is performed. In general, the maximal modulus is reduced in moving from HF to B3LYP and BLYP, and further reduced in moving to KT3, OEP(B3LYP), and WY(CCSD). The latter three methods offer the most accurate shielding constants in comparison with both experimental and ab initio data and hence the more reliable route to DFT calculation of induced current density in molecules.
Publisher: Royal Society of Chemistry (RSC)
Date: 2021
DOI: 10.1039/D0DT03972A
Abstract: Spectroscopic and computational investigation of the effects of para -substituted m -terphenyl lithium complexes reveals significant electronic differences at the metal centre.
Publisher: Wiley
Date: 23-09-2013
DOI: 10.1002/WCMS.1172
Location: United Kingdom of Great Britain and Northern Ireland
Location: United Kingdom of Great Britain and Northern Ireland
No related grants have been discovered for Andrew Wibowo-Teale.