Peter Knowles - How far can we go with single-configuration quantum chemistry? - IPAM at UCLA
Presenter
April 4, 2025
Abstract
Recorded 04 April 2025. Peter Knowles of Cardiff University presents "How far can we go with single-configuration quantum chemistry?" at IPAM's Optimal Transport for Density Operators: Theory and Numerics Workshop.
Abstract: 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 or density-matrix 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, density matrix functionals, and machine-learnt correlation models.
Learn more online at: https://www.ipam.ucla.edu/programs/workshops/workshop-i-optimal-transport-for-density-operators-theory-and-numerics/?tab=schedule