Date:
Location:
June 10th at 1PM, we will have our Online Fritz Haber Seminar with a guest speaker Prof. Paola Gori-Giorgi from the Vrije Universiteit Amsterdam. She will give a lecture: "Strong-coupling limit in Møller-Plesset theory: Exact results and approximations to treat non-covalent interactions." See more details below.
Abstract
I will illustrate our recent results on the large coupling-strength limit of the adiabatic connection (AC) that has as weak-interaction expansion the Møller-Plesset (MP) perturbation series. We find that in this limit the MP AC has an expansion in terms of functionals of the Hartree-Fockdensity with a clear physical meaning [1,2]. Based on these findings, we introduce approximations [3] for the MP AC built by interpolating between MP2 and this new large-coupling strength limit, which are size consistent [4] for systems composed of fragments with a non-degenerate ground state. These functionals have the same cost as double hybrids and capture non-covalent interactions (NCI) very accurately, without using dispersion corrections, as will be shown with results for several NCI test sets (S66, CT7, NGD8, DI6 and L7) and dissociation curves ranging from small dimers of noble gases to larger benzene-pyridine dimers [3].
[1] M. Seidl, S. Giarrusso, S. Vuckovic, E. Fabiano, P. Gori-Giorgi, Strong-interaction limit of an adiabatic connection in Hartree-Focktheory, J. Chem. Phys. 149, 241101 (2018).
[2] T. J. Daas, J. Grossi, S. Vuckovic, Z. H. Musslimani, D. P. Kooi, M. Seidl, K. J. H. Giesbertz, P. Gori-Giorgi, Large coupling-strength expansion of the Møller-Plesset adiabatic connection: From paradigmatic cases to variational expressions for the leading terms, J. Chem. Phys. 153, 214112 (2020).
[3] T. J. Daas, E. Fabiano, F. Della Sala, P. Gori-Giorgi, S. Vuckovic, Noncovalent interactions from models for the Møller-Plesset adiabatic connection, J. Phys. Chem. Lett. 12, 4867 (2021).
[4] S. Vuckovic, P. Gori-Giorgi, F. Della Sala, E. Fabiano, Restoring size consistency of approximate functionals constructed from the adiabatic connection, J. Phys. Chem. Lett. 9, 3137 (2018).