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THE FORTHCOMING KAPUY LECTURE
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is scheduled for the 14th of November, 2024
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starting at 3:00 PM in auditory 063 (Bruckner)
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at the Institute of Chemistry,
ELTE Eötvös Loránd University,
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1117 Budapest, Pázmány
Péter sétány 1/A
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The lecture will be delivered by
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Prof. Peter Knowles
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(Cardiff University, UK)
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titled
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How far can we go with single-configuration quantum chemistry?
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Traditional quantum chemistry begins with the mean field model, where the orbital approximation leads to a single Slater determinant. Electron correlation effects are then introduced perturbationally, or through coupled-cluster theory, or modelled with a density functional. When correlation is strong, multiconfigurational reference methods offer a general flexible approach that avoids the qualitative failure of the Hartree-Fock reference, but they have the disadvantages of strong cost scaling with system size, and, in most cases, a lack of size extensivity. In this lecture I will explore the extent to which the useful domain of single-reference methods can be extended. The consideration will include alternative coupled-cluster formulations, new forms of perturbation theory, and extension to the correlation of electrons with vibrations (beyond Born-Oppenheimer) and photons (molecules in an optical cavity).
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Click here to view the official invitation card.
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Members